N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride

C45H51ClN6O — CID 146156055

About N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride

N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride (PubChem CID 146156055) has the molecular formula C45H51ClN6O and a molecular weight of 727.40 g/mol. Its IUPAC name is N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride.

Molecular Properties

• Compound Name: N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride
• PubChem CID: 146156055
• Molecular Formula: C45H51ClN6O
• Molecular Weight: 727.40 g/mol
• Exact Mass: 726.38
• IUPAC Name: N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride
• SMILES: C[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
• InChI: InChI=1S/C45H50N6O.ClH/c1-44(2)39(50(5)37-28-26-33-19-13-15-21-35(33)42(37)44)23-10-7-6-8-11-24-40-45(3,4)43-36-22-16-14-20-34(36)27-29-38(43)51(40)32-17-9-12-25-41(52)47-30-18-31-48-49-46;/h6-8,10-11,13-16,19-24,26-29H,9,12,17-18,25,30-32H2,1-5H3;1H
• InChIKey: JDQLDOBBGMFNTL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.40
LogP ≤ 5	7.73
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-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride?

The IUPAC name of N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride (CID 146156055) is N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride.

What is the SMILES notation for N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride?

The canonical SMILES for N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride is C[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].

What is the InChIKey of N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride?

The InChIKey is JDQLDOBBGMFNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6O.ClH/c1-44(2)39(50(5)37-28-26-33-19-13-15-21-35(33)42(37)44)23-10-7-6-8-11-24-40-45(3,4)43-36-22-16-14-20-34(36)27-29-38(43)51(40)32-17-9-12-25-41(52)47-30-18-31-48-49-46;/h6-8,10-11,13-16,19-24,26-29H,9,12,17-18,25,30-32H2,1-5H3;1H.

What are the key properties of N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride?

N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride has a molecular weight of 727.40 g/mol, XLogP of 7.73, 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-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride is sourced from PubChem (CID 146156055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).