(3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine

C28H56N6 — CID 174108491

About (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine

(3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine (PubChem CID 174108491) has the molecular formula C28H56N6 and a molecular weight of 476.80 g/mol. Its IUPAC name is (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine.

Molecular Properties

• Compound Name: (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine
• PubChem CID: 174108491
• Molecular Formula: C28H56N6
• Molecular Weight: 476.80 g/mol
• Exact Mass: 476.46
• IUPAC Name: (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine
• SMILES: C/C=C(/C=C(\C)C(C)NCCC)C(N)/C=C/C=N/CCC(C)N(C)CCNC(C)CCCCN
• InChI: InChI=1S/C28H56N6/c1-8-17-33-26(6)23(3)22-27(9-2)28(30)14-12-18-31-19-15-25(5)34(7)21-20-32-24(4)13-10-11-16-29/h9,12,14,18,22,24-26,28,32-33H,8,10-11,13,15-17,19-21,29-30H2,1-7H3/b14-12+,23-22+,27-9-,31-18+
• InChIKey: LOSATKLURBKPME-NZWOOKCOSA-N
• XLogP: 4.04
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.80
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine?

The IUPAC name of (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine (CID 174108491) is (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine.

What is the SMILES notation for (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine?

The canonical SMILES for (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine is C/C=C(/C=C(\C)C(C)NCCC)C(N)/C=C/C=N/CCC(C)N(C)CCNC(C)CCCCN.

What is the InChIKey of (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine?

The InChIKey is LOSATKLURBKPME-NZWOOKCOSA-N. The full InChI is InChI=1S/C28H56N6/c1-8-17-33-26(6)23(3)22-27(9-2)28(30)14-12-18-31-19-15-25(5)34(7)21-20-32-24(4)13-10-11-16-29/h9,12,14,18,22,24-26,28,32-33H,8,10-11,13,15-17,19-21,29-30H2,1-7H3/b14-12+,23-22+,27-9-,31-18+.

What are the key properties of (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine?

(3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine has a molecular weight of 476.80 g/mol, XLogP of 4.04, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7E)-9-[3-[2-(6-aminohexan-2-ylamino)ethyl-methylamino]butylimino]-5-ethylidene-3-methyl-2-N-propylnona-3,7-diene-2,6-diamine is sourced from PubChem (CID 174108491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).