[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride

C18H37ClN2O — CID 141049096

IUPAC[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride
SMILESC=CC(=O)N(CCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H37N2O.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19(18(21)7-2)20(3,4)5;/h7H,2,6,8-17H2,1,3-5H3;1H/q+1;/p-1
InChIKeyWKEKHYSQSPTKKQ-UHFFFAOYSA-M
MW332.96 g/mol
LogP1.55
Rot. Bonds13

About [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride

[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride (PubChem CID 141049096) has the molecular formula C18H37ClN2O and a molecular weight of 332.96 g/mol. Its IUPAC name is [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride.

Molecular Properties

Compound Name[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride
PubChem CID141049096
Molecular FormulaC18H37ClN2O
Molecular Weight332.96 g/mol
Exact Mass332.26
IUPAC Name[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride
SMILESC=CC(=O)N(CCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H37N2O.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19(18(21)7-2)20(3,4)5;/h7H,2,6,8-17H2,1,3-5H3;1H/q+1;/p-1
InChIKeyWKEKHYSQSPTKKQ-UHFFFAOYSA-M
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.96
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
N-decyl-N-(2-ethoxyethyl)prop-2-enamide
CID 150859933
hexadecyl-dimethyl-prop-2-enoylazanium bromide
CID 175184486
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780
N-butyl-N-(5,5-difluoropentyl)prop-2-enamide
CID 89352114
N-hexyl-N-methylprop-2-enamide;2-methylnon-2-enamide
CID 158002582
N-[6-[di(prop-2-enoyl)amino]hexyl]-N-prop-2-enoylprop-2-enamide
CID 89189682
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
(dihexylamino)methyl prop-2-enoate
CID 22389684

Frequently Asked Questions

What is the IUPAC name of [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride?
The IUPAC name of [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride (CID 141049096) is [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride.
What is the SMILES notation for [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride?
The canonical SMILES for [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride is C=CC(=O)N(CCCCCCCCCCCC)[N+](C)(C)C.[Cl-].
What is the InChIKey of [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride?
The InChIKey is WKEKHYSQSPTKKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37N2O.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19(18(21)7-2)20(3,4)5;/h7H,2,6,8-17H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride?
[dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride has a molecular weight of 332.96 g/mol, XLogP of 1.55, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dodecyl(prop-2-enoyl)amino]-trimethylazanium chloride is sourced from PubChem (CID 141049096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).