ethyl-dimethyl-octylazanium;prop-2-enamide;chloride

C15H33ClN2O — CID 160519683

IUPACethyl-dimethyl-octylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCCCCCCC[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C12H28N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-3(4)5;/h5-12H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyNMVMXYQDUYYBSB-UHFFFAOYSA-M
MW292.89 g/mol
LogP0.10
Rot. Bonds9

About ethyl-dimethyl-octylazanium;prop-2-enamide;chloride

ethyl-dimethyl-octylazanium;prop-2-enamide;chloride (PubChem CID 160519683) has the molecular formula C15H33ClN2O and a molecular weight of 292.89 g/mol. Its IUPAC name is ethyl-dimethyl-octylazanium;prop-2-enamide;chloride.

Molecular Properties

Compound Nameethyl-dimethyl-octylazanium;prop-2-enamide;chloride
PubChem CID160519683
Molecular FormulaC15H33ClN2O
Molecular Weight292.89 g/mol
Exact Mass292.23
IUPAC Nameethyl-dimethyl-octylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCCCCCCC[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C12H28N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-3(4)5;/h5-12H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyNMVMXYQDUYYBSB-UHFFFAOYSA-M
XLogP0.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.89
LogP ≤ 50.10
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octylazanium;prop-2-enamide;chloride?
The IUPAC name of ethyl-dimethyl-octylazanium;prop-2-enamide;chloride (CID 160519683) is ethyl-dimethyl-octylazanium;prop-2-enamide;chloride.
What is the SMILES notation for ethyl-dimethyl-octylazanium;prop-2-enamide;chloride?
The canonical SMILES for ethyl-dimethyl-octylazanium;prop-2-enamide;chloride is C=CC(N)=O.CCCCCCCC[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-octylazanium;prop-2-enamide;chloride?
The InChIKey is NMVMXYQDUYYBSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-3(4)5;/h5-12H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of ethyl-dimethyl-octylazanium;prop-2-enamide;chloride?
ethyl-dimethyl-octylazanium;prop-2-enamide;chloride has a molecular weight of 292.89 g/mol, XLogP of 0.10, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octylazanium;prop-2-enamide;chloride is sourced from PubChem (CID 160519683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).