hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C24H48BrNO2 — CID 22239389

IUPAChexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C24H48NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyZDWULJNYPFIJBY-UHFFFAOYSA-M
MW462.56 g/mol
LogP3.67
Rot. Bonds19

About hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 22239389) has the molecular formula C24H48BrNO2 and a molecular weight of 462.56 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID22239389
Molecular FormulaC24H48BrNO2
Molecular Weight462.56 g/mol
Exact Mass461.29
IUPAC Namehexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C24H48NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyZDWULJNYPFIJBY-UHFFFAOYSA-M
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 22239389) is hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is ZDWULJNYPFIJBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H48NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 462.56 g/mol, XLogP of 3.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 22239389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).