trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium

C24H49N2O+ — CID 6437413

IUPACtrimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C24H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4/h12-13H,5-11,14-23H2,1-4H3/p+1/b13-12+
InChIKeyNACAOHGUILYSHM-OUKQBFOZSA-O
MW381.67 g/mol
LogP6.24
Rot. Bonds19

About trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium

trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium (PubChem CID 6437413) has the molecular formula C24H49N2O+ and a molecular weight of 381.67 g/mol. Its IUPAC name is trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
PubChem CID6437413
Molecular FormulaC24H49N2O+
Molecular Weight381.67 g/mol
Exact Mass381.38
IUPAC Nametrimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C24H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4/h12-13H,5-11,14-23H2,1-4H3/p+1/b13-12+
InChIKeyNACAOHGUILYSHM-OUKQBFOZSA-O
XLogP6.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.67
LogP ≤ 56.24
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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Related Compounds

trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
(Z)-N-butyloctadec-9-enamide
CID 6436496
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium (CID 6437413) is trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium is CCCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium?
The InChIKey is NACAOHGUILYSHM-OUKQBFOZSA-O. The full InChI is InChI=1S/C24H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4/h12-13H,5-11,14-23H2,1-4H3/p+1/b13-12+.
What are the key properties of trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium?
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium has a molecular weight of 381.67 g/mol, XLogP of 6.24, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium is sourced from PubChem (CID 6437413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).