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

IUPAC3-[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
SMILESC.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-]
InChIInChI=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
InChIKeyZYPCXJORNUGCDD-UHFFFAOYSA-O
MW867.56 g/mol
LogP-8.35
Rot. Bonds31

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 Name3-[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 CID165073508
Molecular FormulaC39H88Cl3N10O4+
Molecular Weight867.56 g/mol
Exact Mass865.61
IUPAC Name3-[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
SMILESC.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-]
InChIInChI=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
InChIKeyZYPCXJORNUGCDD-UHFFFAOYSA-O
XLogP-8.35
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500867.56
LogP ≤ 5-8.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).