hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride

C24H51ClN2O — CID 175133844

IUPAChexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C21H46N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3(4)5;/h5-21H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyCUKGVQKSDFCTHL-UHFFFAOYSA-M
MW419.14 g/mol
LogP3.62
Rot. Bonds18

About hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride

hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride (PubChem CID 175133844) has the molecular formula C24H51ClN2O and a molecular weight of 419.14 g/mol. Its IUPAC name is hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride.

Molecular Properties

Compound Namehexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
PubChem CID175133844
Molecular FormulaC24H51ClN2O
Molecular Weight419.14 g/mol
Exact Mass418.37
IUPAC Namehexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C21H46N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3(4)5;/h5-21H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyCUKGVQKSDFCTHL-UHFFFAOYSA-M
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.62
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

ethyl-dimethyl-octylazanium;prop-2-enamide;chloride
CID 160519683
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
heptadecyl-dimethyl-propylazanium
CID 156729751
pentane;prop-2-enamide
CID 139391622
decyl-dimethyl-nonylazanium chloride
CID 23185420
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
decan-1-amine;prop-2-enamide
CID 162009588
acetic acid;didecyl(dimethyl)azanium
CID 87374171

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride?
The IUPAC name of hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride (CID 175133844) is hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride.
What is the SMILES notation for hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride?
The canonical SMILES for hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride is C=CC(N)=O.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Cl-].
What is the InChIKey of hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride?
The InChIKey is CUKGVQKSDFCTHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46N.C3H5NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3(4)5;/h5-21H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride?
hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride has a molecular weight of 419.14 g/mol, XLogP of 3.62, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride is sourced from PubChem (CID 175133844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).