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

C38H84Cl4N10O4 — CID 160659042

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 tetrachloride

3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium tetrachloride (PubChem CID 160659042) has the molecular formula C38H84Cl4N10O4 and a molecular weight of 886.97 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 tetrachloride.

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 tetrachloride
• PubChem CID: 160659042
• Molecular Formula: C38H84Cl4N10O4
• Molecular Weight: 886.97 g/mol
• Exact Mass: 884.54
• 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 tetrachloride
• SMILES: 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-].[Cl-]
• InChI: InChI=1S/C38H80N10O4.4ClH/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;4*1H
• InChIKey: DMVMDANREOXMCW-UHFFFAOYSA-N
• XLogP: -11.98
• 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	886.97
LogP ≤ 5	-11.98
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 tetrachloride?

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 tetrachloride (CID 160659042) 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 tetrachloride.

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 tetrachloride?

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 tetrachloride is 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-].[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 tetrachloride?

The InChIKey is DMVMDANREOXMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N10O4.4ClH/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;4*1H.

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 tetrachloride?

3-[3-[2-[bis[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]ethyl-[3-oxo-3-[3-(trimethylazaniumyl)propylamino]propyl]amino]propanoylamino]propyl-trimethylazanium tetrachloride has a molecular weight of 886.97 g/mol, XLogP of -11.98, 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 tetrachloride is sourced from PubChem (CID 160659042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).