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

C35H47N6O+ — CID 171322920

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

N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide (PubChem CID 171322920) has the molecular formula C35H47N6O+ and a molecular weight of 567.80 g/mol. Its IUPAC name is N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide
• PubChem CID: 171322920
• Molecular Formula: C35H47N6O+
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.38
• IUPAC Name: N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C/CC2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H46N6O/c1-34(2)27-17-11-13-19-29(27)40(5)31(34)21-8-6-9-22-32-35(3,4)28-18-12-14-20-30(28)41(32)26-15-7-10-23-33(42)37-24-16-25-38-39-36/h6,8-9,11-14,17-21,32H,7,10,15-16,22-26H2,1-5H3/p+1/b9-6+,21-8+
• InChIKey: KNSINGRNJAECRQ-ICUOOGJDSA-O
• XLogP: 7.74
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide?

The IUPAC name of N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide (CID 171322920) is N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide.

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

The canonical SMILES for N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide is C[N+]1=C(/C=C/C=C/CC2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is KNSINGRNJAECRQ-ICUOOGJDSA-O. The full InChI is InChI=1S/C35H46N6O/c1-34(2)27-17-11-13-19-29(27)40(5)31(34)21-8-6-9-22-32-35(3,4)28-18-12-14-20-30(28)41(32)26-15-7-10-23-33(42)37-24-16-25-38-39-36/h6,8-9,11-14,17-21,32H,7,10,15-16,22-26H2,1-5H3/p+1/b9-6+,21-8+.

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

N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide has a molecular weight of 567.80 g/mol, XLogP of 7.74, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide is sourced from PubChem (CID 171322920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).