Ivospemin

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-(ethylamino)-1-[4-[[(2S)-4-(ethylamino)-2-hydroxybutyl]amino]butylamino]butan-2-ol

2.1.2 InChI

InChI=1S/C16H38N4O2/c1-3-17-11-7-15(21)13-19-9-5-6-10-20-14-16(22)8-12-18-4-2/h15-22H,3-14H2,1-2H3/t15-,16-/m0/s1

2.1.3 InChI Key

AFXLPCNTPZQBIC-HOTGVXAUSA-N

2.1.4 Canonical SMILES

CCNCCC(CNCCCCNCC(CCNCC)O)O

2.1.5 Isomeric SMILES

CCNCC[C@@H](CNCCCCNC[C@H](CCNCC)O)O

2.2 Other Identifiers

2.2.1 UNII

775S1NC70I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ivospemin [inn]

2. 775s1nc70i

3. (6s,15s)-3,8,13,18-tetraazaeicosane-6,15-diol

4. 3,8,13,18-tetraazaeicosane-6,15-diol, (6s,15s)-

5. Sbp-101

6. 748119-79-1

7. Ivospemin [usan]

8. Chembl80386

9. Unii-775s1nc70i

10. Schembl21222685

11. Sun-101

12. Nsc793107

13. Who 11895

14. Nsc-793107

15. Hy-132822

16. Cs-0204097

17. (6s,15s)-3,8,13,18-tetraazaicosane-6,15-diol

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₈N₄O₂
Molecular Weight	318.50 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	17
Exact Mass	318.29947647 g/mol
Monoisotopic Mass	318.29947647 g/mol
Topological Polar Surface Area	88.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	198
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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