1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C14H21N3O6.ClH/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19;/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23);1H

2.1.3 InChI Key

GNBBCFFLJFKAHB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O.Cl

2.2 Other Identifiers

2.2.1 UNII

WB6QXV6056

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 203515-86-0

2. 5-amino-n1,n3-bis(2,3-dihydroxypropyl)isophthalamide Hydrochloride

3. Wb6qxv6056

4. 5-amino-n,n'-bis(2,3-dihydroxypropyl)isophthalamide Hcl

5. 1,3-benzenedicarboxamide, 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-, Hydrochloride (1:1)

6. Unii-wb6qxv6056

7. 5-amino-1-n,3-n-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;hydrochloride

8. Schembl1116045

9. Dtxsid70659822

10. Gnbbcffljfkahb-uhfffaoysa-n

11. Mfcd00137747

12. Akos015964397

13. Ac-18320

14. As-47728

15. Cs-0085390

16. Ns00078548

17. F15893

18. 5-amino-n,n''-bis(2,3-dihydroxypropyl)isophthalamide Hcl

19. 5-amino-1-n,3-n-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide,hydrochloride

20. 5-amino-n1,n3-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide Hydrochloride

21. 5-amino-n1,n3-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide Hydrogen Chloride (1/1)

2.4 Create Date

2010-03-02

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂ClN₃O₆
Molecular Weight	363.79 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	165
Heavy Atom Count	24
Formal Charge	0
Complexity	361
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

NS00078548