3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride

C28H57ClN2O — CID 56842935

IUPAC3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C28H56N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)29-26-24-27-30(2,3)4;/h12-13H,5-11,14-27H2,1-4H3;1H/b13-12-;
InChIKeyCVKHYHBWQDMUQW-USGGBSEESA-N
MW473.23 g/mol
LogP4.80
Rot. Bonds23

About 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride

3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride (PubChem CID 56842935) has the molecular formula C28H57ClN2O and a molecular weight of 473.23 g/mol. Its IUPAC name is 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride
PubChem CID56842935
Molecular FormulaC28H57ClN2O
Molecular Weight473.23 g/mol
Exact Mass472.42
IUPAC Name3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C28H56N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)29-26-24-27-30(2,3)4;/h12-13H,5-11,14-27H2,1-4H3;1H/b13-12-;
InChIKeyCVKHYHBWQDMUQW-USGGBSEESA-N
XLogP4.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride (CID 56842935) is 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride?
The InChIKey is CVKHYHBWQDMUQW-USGGBSEESA-N. The full InChI is InChI=1S/C28H56N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)29-26-24-27-30(2,3)4;/h12-13H,5-11,14-27H2,1-4H3;1H/b13-12-;.
What are the key properties of 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride?
3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride has a molecular weight of 473.23 g/mol, XLogP of 4.80, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 56842935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).