[2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C61H94N7O11P — CID 73336247

About [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 73336247) has the molecular formula C61H94N7O11P and a molecular weight of 1132.43 g/mol. Its IUPAC name is [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 73336247
• Molecular Formula: C61H94N7O11P
• Molecular Weight: 1132.43 g/mol
• Exact Mass: 1131.67
• IUPAC Name: [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C61H94N7O11P/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-28-32-57(69)76-46-49(48-79-80(73,74)78-43-41-68(4,5)6)47-77-58(70)39-40-67(53-30-26-25-27-31-53)60(71)51-35-38-55-54(44-51)64-56(66(55)3)45-63-52-36-33-50(34-37-52)59(62)65-61(72)75-42-29-12-10-8-2/h25-27,30-31,33-38,44,49H,7-24,28-29,32,39-43,45-48H2,1-6H3,(H3-,62,63,65,72,73,74)
• InChIKey: KMVSFOMUVYAGLG-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 226.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.43
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 73336247) is [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KMVSFOMUVYAGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H94N7O11P/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-28-32-57(69)76-46-49(48-79-80(73,74)78-43-41-68(4,5)6)47-77-58(70)39-40-67(53-30-26-25-27-31-53)60(71)51-35-38-55-54(44-51)64-56(66(55)3)45-63-52-36-33-50(34-37-52)59(62)65-61(72)75-42-29-12-10-8-2/h25-27,30-31,33-38,44,49H,7-24,28-29,32,39-43,45-48H2,1-6H3,(H3-,62,63,65,72,73,74).

What are the key properties of [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1132.43 g/mol, XLogP of 12.21, 42 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(N-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoyloxymethyl]-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 73336247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).