N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide

C38H53N4O+ — CID 178184395

About N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide

N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide (PubChem CID 178184395) has the molecular formula C38H53N4O+ and a molecular weight of 581.87 g/mol. Its IUPAC name is N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
• PubChem CID: 178184395
• Molecular Formula: C38H53N4O+
• Molecular Weight: 581.87 g/mol
• Exact Mass: 581.42
• IUPAC Name: N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C/C=C2N(CCCCCC(=O)NCCCCCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H52N4O/c1-37(2)30-20-13-15-22-32(30)41(5)34(37)24-10-8-11-25-35-38(3,4)31-21-14-16-23-33(31)42(35)29-19-9-12-26-36(43)40-28-18-7-6-17-27-39/h8,10-11,13-16,20-25H,6-7,9,12,17-19,26-29,39H2,1-5H3/p+1
• InChIKey: VCFBDKQMAWGPFQ-UHFFFAOYSA-O
• XLogP: 7.68
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	7.68
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-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide?

The IUPAC name of N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide (CID 178184395) is N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide.

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

The canonical SMILES for N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide is C[N+]1=C(/C=C/C=C/C=C2N(CCCCCC(=O)NCCCCCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is VCFBDKQMAWGPFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H52N4O/c1-37(2)30-20-13-15-22-32(30)41(5)34(37)24-10-8-11-25-35-38(3,4)31-21-14-16-23-33(31)42(35)29-19-9-12-26-36(43)40-28-18-7-6-17-27-39/h8,10-11,13-16,20-25H,6-7,9,12,17-19,26-29,39H2,1-5H3/p+1.

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

N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide has a molecular weight of 581.87 g/mol, XLogP of 7.68, 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-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide is sourced from PubChem (CID 178184395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).