[2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H87N8O11P — CID 73335581

About [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 73335581) has the molecular formula C57H87N8O11P and a molecular weight of 1091.34 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 73335581
• Molecular Formula: C57H87N8O11P
• Molecular Weight: 1091.34 g/mol
• Exact Mass: 1090.62
• IUPAC Name: [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccn1)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C57H87N8O11P/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-28-54(67)76-48(44-75-77(70,71)74-40-38-65(4,5)6)43-73-53(66)35-37-64(51-27-24-25-36-59-51)56(68)46-31-34-50-49(41-46)61-52(63(50)3)42-60-47-32-29-45(30-33-47)55(58)62-57(69)72-39-26-12-10-8-2/h24-25,27,29-34,36,41,48H,7-23,26,28,35,37-40,42-44H2,1-6H3,(H3-,58,60,62,69,70,71)
• InChIKey: HESVKSLTDDBJHZ-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 238.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.34
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 73335581) is [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccn1)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HESVKSLTDDBJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H87N8O11P/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-28-54(67)76-48(44-75-77(70,71)74-40-38-65(4,5)6)43-73-53(66)35-37-64(51-27-24-25-36-59-51)56(68)46-31-34-50-49(41-46)61-52(63(50)3)42-60-47-32-29-45(30-33-47)55(58)62-57(69)72-39-26-12-10-8-2/h24-25,27,29-34,36,41,48H,7-23,26,28,35,37-40,42-44H2,1-6H3,(H3-,58,60,62,69,70,71).

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

[2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1091.34 g/mol, XLogP of 10.57, 39 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 73335581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).