N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride

C54H60ClN5O4 — CID 172946233

About N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride

N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride (PubChem CID 172946233) has the molecular formula C54H60ClN5O4 and a molecular weight of 878.56 g/mol. Its IUPAC name is N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride.

Molecular Properties

• Compound Name: N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride
• PubChem CID: 172946233
• Molecular Formula: C54H60ClN5O4
• Molecular Weight: 878.56 g/mol
• Exact Mass: 877.43
• IUPAC Name: N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C54H59N5O4.ClH/c1-53(2)43-23-14-17-26-46(43)57(5)48(53)28-8-6-9-29-49-54(3,4)44-24-15-18-27-47(44)58(49)36-19-7-10-30-50(60)56-35-37-63-39-51(61)55-34-33-52(62)59-38-42-22-12-11-20-40(42)31-32-41-21-13-16-25-45(41)59;/h6,8-9,11-18,20-29H,7,10,19,30,33-39H2,1-5H3,(H-,55,56,60,61);1H
• InChIKey: HIPLVRDPSZEMQV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 93.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride?

The IUPAC name of N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride (CID 172946233) is N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride.

What is the SMILES notation for N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride?

The canonical SMILES for N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride?

The InChIKey is HIPLVRDPSZEMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N5O4.ClH/c1-53(2)43-23-14-17-26-46(43)57(5)48(53)28-8-6-9-29-49-54(3,4)44-24-15-18-27-47(44)58(49)36-19-7-10-30-50(60)56-35-37-63-39-51(61)55-34-33-52(62)59-38-42-22-12-11-20-40(42)31-32-41-21-13-16-25-45(41)59;/h6,8-9,11-18,20-29H,7,10,19,30,33-39H2,1-5H3,(H-,55,56,60,61);1H.

What are the key properties of N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride?

N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride has a molecular weight of 878.56 g/mol, XLogP of 5.64, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide chloride is sourced from PubChem (CID 172946233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).