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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate

C53H59F6N4O2P — CID 164577372

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate (PubChem CID 164577372) has the molecular formula C53H59F6N4O2P and a molecular weight of 929.04 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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate.

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate
• PubChem CID: 164577372
• Molecular Formula: C53H59F6N4O2P
• Molecular Weight: 929.04 g/mol
• Exact Mass: 928.43
• 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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C53H58N4O2.F6P/c1-52(2)43-26-16-19-29-46(43)55(5)48(52)31-9-6-10-32-49-53(3,4)44-27-17-20-30-47(44)56(49)38-22-8-11-33-50(58)54-37-21-7-12-34-51(59)57-39-42-25-14-13-23-40(42)35-36-41-24-15-18-28-45(41)57;1-7(2,3,4,5)6/h6,9-10,13-20,23-32H,7-8,11-12,21-22,33-34,37-39H2,1-5H3;/q;-1/p+1
• InChIKey: YPXNDZYXPDFNEL-UHFFFAOYSA-O
• XLogP: 14.05
• TPSA: 55.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.04
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate?

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate (CID 164577372) 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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate.

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate?

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[P-](F)(F)(F)(F)F.

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate?

The InChIKey is YPXNDZYXPDFNEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58N4O2.F6P/c1-52(2)43-26-16-19-29-46(43)55(5)48(52)31-9-6-10-32-49-53(3,4)44-27-17-20-30-47(44)56(49)38-22-8-11-33-50(58)54-37-21-7-12-34-51(59)57-39-42-25-14-13-23-40(42)35-36-41-24-15-18-28-45(41)57;1-7(2,3,4,5)6/h6,9-10,13-20,23-32H,7-8,11-12,21-22,33-34,37-39H2,1-5H3;/q;-1/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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate?

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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate has a molecular weight of 929.04 g/mol, XLogP of 14.05, 15 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-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide hexafluorophosphate is sourced from PubChem (CID 164577372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).