hexadecyl-dimethyl-prop-2-enoylazanium bromide

C21H42BrNO — CID 175184486

IUPAChexadecyl-dimethyl-prop-2-enoylazanium bromide
SMILESC=CC(=O)[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H42NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(3,4)21(23)6-2;/h6H,2,5,7-20H2,1,3-4H3;1H/q+1;/p-1
InChIKeyDVWCSXDKYKWHCJ-UHFFFAOYSA-M
MW404.48 g/mol
LogP3.26
Rot. Bonds16

About hexadecyl-dimethyl-prop-2-enoylazanium bromide

hexadecyl-dimethyl-prop-2-enoylazanium bromide (PubChem CID 175184486) has the molecular formula C21H42BrNO and a molecular weight of 404.48 g/mol. Its IUPAC name is hexadecyl-dimethyl-prop-2-enoylazanium bromide.

Molecular Properties

Compound Namehexadecyl-dimethyl-prop-2-enoylazanium bromide
PubChem CID175184486
Molecular FormulaC21H42BrNO
Molecular Weight404.48 g/mol
Exact Mass403.24
IUPAC Namehexadecyl-dimethyl-prop-2-enoylazanium bromide
SMILESC=CC(=O)[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H42NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(3,4)21(23)6-2;/h6H,2,5,7-20H2,1,3-4H3;1H/q+1;/p-1
InChIKeyDVWCSXDKYKWHCJ-UHFFFAOYSA-M
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.26
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
dibutyl-prop-2-enoyl-propylazanium
CID 87268891
dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
CID 159932098
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
CID 175133844
ethyl-dimethyl-octylazanium;prop-2-enamide;chloride
CID 160519683
acetic acid;didecyl(dimethyl)azanium
CID 87374171
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
trimethyl(undecyl)azanium acetate
CID 174998472

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-prop-2-enoylazanium bromide?
The IUPAC name of hexadecyl-dimethyl-prop-2-enoylazanium bromide (CID 175184486) is hexadecyl-dimethyl-prop-2-enoylazanium bromide.
What is the SMILES notation for hexadecyl-dimethyl-prop-2-enoylazanium bromide?
The canonical SMILES for hexadecyl-dimethyl-prop-2-enoylazanium bromide is C=CC(=O)[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of hexadecyl-dimethyl-prop-2-enoylazanium bromide?
The InChIKey is DVWCSXDKYKWHCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(3,4)21(23)6-2;/h6H,2,5,7-20H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-prop-2-enoylazanium bromide?
hexadecyl-dimethyl-prop-2-enoylazanium bromide has a molecular weight of 404.48 g/mol, XLogP of 3.26, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-prop-2-enoylazanium bromide is sourced from PubChem (CID 175184486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).