N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide

C59H61N4O2+ — CID 167312880

About N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide

N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide (PubChem CID 167312880) has the molecular formula C59H61N4O2+ and a molecular weight of 858.16 g/mol. Its IUPAC name is N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide
• PubChem CID: 167312880
• Molecular Formula: C59H61N4O2+
• Molecular Weight: 858.16 g/mol
• Exact Mass: 857.48
• IUPAC Name: N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide
• SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C59H60N4O2/c1-58(2)52(61(5)50-37-35-43-22-12-15-26-47(43)56(50)58)29-20-30-53-59(3,4)57-48-27-16-13-23-44(48)36-38-51(57)62(53)40-19-7-8-31-54(64)60-39-18-6-9-32-55(65)63-41-46-25-11-10-21-42(46)33-34-45-24-14-17-28-49(45)63/h10-17,20-30,35-38H,6-9,18-19,31-32,39-41H2,1-5H3/p+1
• InChIKey: CUSYHRARSWYDFL-UHFFFAOYSA-O
• XLogP: 12.42
• TPSA: 55.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.16
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide?

The IUPAC name of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide (CID 167312880) is N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide.

What is the SMILES notation for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide?

The canonical SMILES for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide is C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide?

The InChIKey is CUSYHRARSWYDFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H60N4O2/c1-58(2)52(61(5)50-37-35-43-22-12-15-26-47(43)56(50)58)29-20-30-53-59(3,4)57-48-27-16-13-23-44(48)36-38-51(57)62(53)40-19-7-8-31-54(64)60-39-18-6-9-32-55(65)63-41-46-25-11-10-21-42(46)33-34-45-24-14-17-28-49(45)63/h10-17,20-30,35-38H,6-9,18-19,31-32,39-41H2,1-5H3/p+1.

What are the key properties of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide?

N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide has a molecular weight of 858.16 g/mol, XLogP of 12.42, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanamide is sourced from PubChem (CID 167312880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).