2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C59H92N8O11P+ — CID 73336058

About 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 73336058) has the molecular formula C59H92N8O11P+ and a molecular weight of 1120.40 g/mol. Its IUPAC name is 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 73336058
• Molecular Formula: C59H92N8O11P+
• Molecular Weight: 1120.40 g/mol
• Exact Mass: 1119.66
• IUPAC Name: 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCC)cc1)n2C)c1ccccn1)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C59H91N8O11P/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-55(68)75-44-47(46-78-79(72,73)77-41-39-67(4,5)6)45-76-56(69)36-38-66(53-28-25-26-37-61-53)58(70)49-32-35-52-51(42-49)63-54(65(52)3)43-62-50-33-30-48(31-34-50)57(60)64-59(71)74-40-27-10-8-2/h25-26,28,30-35,37,42,47H,7-24,27,29,36,38-41,43-46H2,1-6H3,(H3-,60,62,64,71,72,73)/p+1
• InChIKey: OCBCBGPOUHVZHC-UHFFFAOYSA-O
• XLogP: 11.84
• TPSA: 236.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.40
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
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-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 73336058) is 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCC)cc1)n2C)c1ccccn1)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OCBCBGPOUHVZHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H91N8O11P/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-55(68)75-44-47(46-78-79(72,73)77-41-39-67(4,5)6)45-76-56(69)36-38-66(53-28-25-26-37-61-53)58(70)49-32-35-52-51(42-49)63-54(65(52)3)43-62-50-33-30-48(31-34-50)57(60)64-59(71)74-40-27-10-8-2/h25-26,28,30-35,37,42,47H,7-24,27,29,36,38-41,43-46H2,1-6H3,(H3-,60,62,64,71,72,73)/p+1.

What are the key properties of 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1120.40 g/mol, XLogP of 11.84, 41 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[3-[[1-methyl-2-[[4-[(Z)-N'-pentoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 73336058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).