N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride

C46H58Cl2N4O — CID 165412490

About N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride

N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride (PubChem CID 165412490) has the molecular formula C46H58Cl2N4O and a molecular weight of 753.90 g/mol. Its IUPAC name is N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride
• PubChem CID: 165412490
• Molecular Formula: C46H58Cl2N4O
• Molecular Weight: 753.90 g/mol
• Exact Mass: 752.40
• IUPAC Name: N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCCCN)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cl.[Cl-]
• InChI: InChI=1S/C46H56N4O.2ClH/c1-45(2)40(49(5)38-29-27-34-20-13-15-22-36(34)43(38)45)24-10-8-11-25-41-46(3,4)44-37-23-16-14-21-35(37)28-30-39(44)50(41)33-19-9-12-26-42(51)48-32-18-7-6-17-31-47;;/h8,10-11,13-16,20-25,27-30H,6-7,9,12,17-19,26,31-33,47H2,1-5H3;2*1H
• InChIKey: KVJPEAWDFIBHDL-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride?

The IUPAC name of N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride (CID 165412490) is N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride.

What is the SMILES notation for N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride?

The canonical SMILES for N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCCCN)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cl.[Cl-].

What is the InChIKey of N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride?

The InChIKey is KVJPEAWDFIBHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O.2ClH/c1-45(2)40(49(5)38-29-27-34-20-13-15-22-36(34)43(38)45)24-10-8-11-25-41-46(3,4)44-37-23-16-14-21-35(37)28-30-39(44)50(41)33-19-9-12-26-42(51)48-32-18-7-6-17-31-47;;/h8,10-11,13-16,20-25,27-30H,6-7,9,12,17-19,26,31-33,47H2,1-5H3;2*1H.

What are the key properties of N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride?

N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride has a molecular weight of 753.90 g/mol, XLogP of 7.41, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride is sourced from PubChem (CID 165412490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).