Isometamidium

Synopsis, Chemistry

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Also known as: 20438-03-3, Samorin, Isometamidium ion, Isometamidium cation, Trypamidium, S9ha0wuw3h

Molecular Formula

C₂₈H₂₆N₇+

Molecular Weight

460.6 g/mol

InChI Key

UGKOYGZYLRKTJH-UHFFFAOYSA-O

FDA UNII

S9HA0WUW3H

1 2D Structure

Isometamidium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide

2.1.2 InChI

InChI=1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

2.1.3 InChI Key

UGKOYGZYLRKTJH-UHFFFAOYSA-O

2.1.4 Canonical SMILES

CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N

2.2 Other Identifiers

2.2.1 UNII

S9HA0WUW3H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 8-(3-(m-amidinophenyl)-2-triazeno)-3-amino-5-ethyl-6-phenylphenanthridinium

2. 8-3-m-amidinophenyl-2-triazano-3-amino-5-etheyl-6-phenylphenanthridinium Chloride

3. 8-m-amidinophenyldiazoamino-3-amino-5-methyl-6-phenylphenanthridinium Chloride

4. Ismm

5. Isometamidium Cation

6. Isometamidium Chloride

7. Isometamidium Chloride, Monohydrochloride

8. Isometamidium Ion

9. Isometamidium Mesilate

10. Isometamidium Mesylate

11. Isometamidium Methanesulfonate

12. Phenanthridinium, 3-amino-8-(3-(3-(aminoiminomethyl)phenyl)-1-triazenyl)-5-ethyl-6-phenyl-

13. Phenanthridinium, 3-amino-8-(3-(3-(aminoiminomethyl)phenyl)-2-triazen-1-yl)-5-ethyl-6-phenyl-, Methanesulfonate (1:1)

14. Samorin

15. Trypamidium

16. Veridium

2.3.2 Depositor-Supplied Synonyms

1. 20438-03-3

2. Samorin

3. Isometamidium Ion

4. Isometamidium Cation

5. Trypamidium

6. S9ha0wuw3h

7. Phenanthridinium, 3-amino-8-(3-(3-(aminoiminomethyl)phenyl)-1-triazenyl)-5-ethyl-6-phenyl-

8. (e)-3-amino-8-(3-(3-carbamimidoylphenyl)triaz-1-en-1-yl)-5-ethyl-6-phenylphenanthridin-5-ium

9. Ismm

10. Unii-s9ha0wuw3h

11. Schembl913500

12. Chembl2111043

13. Schembl17679335

14. Dtxsid30174384

15. Zinc4216649

16. Bdbm50440390

17. Akos030242652

18. 3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide

19. Q27289082

20. Phenanthridinium, 8-(3-(m-amidinophenyl)-2-triazenol-3-amino-5-phenyl-

21. 3-[(e)-[(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)amino]azo]benzamidine

22. 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-1-triazenyl]-5-ethyl-6-phenylphenanthridinium

23. 8-(3-(m-amidinophenyl)-2-triazeno)-3-amino-5-ethyl-6-phenylphenanthridinium

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₆N₇+
Molecular Weight	460.6 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	460.22496886 g/mol
Monoisotopic Mass	460.22496886 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	35
Formal Charge	1
Complexity	735
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1