3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride

C39H88Cl3N10O4+ — CID 165073508

About 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride

3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride (PubChem CID 165073508) has the molecular formula C39H88Cl3N10O4+ and a molecular weight of 867.56 g/mol. Its IUPAC name is 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride.

Molecular Properties

• Compound Name: 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride
• PubChem CID: 165073508
• Molecular Formula: C39H88Cl3N10O4+
• Molecular Weight: 867.56 g/mol
• Exact Mass: 865.61
• IUPAC Name: 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride
• SMILES: C.C[N+](C)(C)CCCNC(=O)CCN(CCC(=O)NCCC[N+](C)(C)C)CCN(CCC(=O)NCCC[N+](C)(C)C)CCC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C38H80N10O4.CH4.3ClH/c1-45(2,3)31-13-21-39-35(49)17-25-43(26-18-36(50)40-22-14-32-46(4,5)6)29-30-44(27-19-37(51)41-23-15-33-47(7,8)9)28-20-38(52)42-24-16-34-48(10,11)12;;;;/h13-34H2,1-12H3;1H4;3*1H/p+1
• InChIKey: ZYPCXJORNUGCDD-UHFFFAOYSA-O
• XLogP: -8.35
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	867.56
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride?

The IUPAC name of 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride (CID 165073508) is 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride.

What is the SMILES notation for 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride?

The canonical SMILES for 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride is C.C[N+](C)(C)CCCNC(=O)CCN(CCC(=O)NCCC[N+](C)(C)C)CCN(CCC(=O)NCCC[N+](C)(C)C)CCC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride?

The InChIKey is ZYPCXJORNUGCDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H80N10O4.CH4.3ClH/c1-45(2,3)31-13-21-39-35(49)17-25-43(26-18-36(50)40-22-14-32-46(4,5)6)29-30-44(27-19-37(51)41-23-15-33-47(7,8)9)28-20-38(52)42-24-16-34-48(10,11)12;;;;/h13-34H2,1-12H3;1H4;3*1H/p+1.

What are the key properties of 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride?

3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride has a molecular weight of 867.56 g/mol, XLogP of -8.35, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium;methane;trichloride is sourced from PubChem (CID 165073508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).