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

C29H54BrNO4 — CID 141375181

IUPAChexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(CCCCCCCCCCCCCCCC)CCOC(=O)C(=C)C.[Br-]
InChIInChI=1S/C29H54NO4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6,22-24-33-28(31)26(2)3)23-25-34-29(32)27(4)5;/h2,4,7-25H2,1,3,5-6H3;1H/q+1;/p-1
InChIKeyJXYMDGKUMCRLBO-UHFFFAOYSA-M
MW560.66 g/mol
LogP4.16
Rot. Bonds23

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

hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 141375181) has the molecular formula C29H54BrNO4 and a molecular weight of 560.66 g/mol. Its IUPAC name is hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namehexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID141375181
Molecular FormulaC29H54BrNO4
Molecular Weight560.66 g/mol
Exact Mass559.32
IUPAC Namehexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(CCCCCCCCCCCCCCCC)CCOC(=O)C(=C)C.[Br-]
InChIInChI=1S/C29H54NO4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6,22-24-33-28(31)26(2)3)23-25-34-29(32)27(4)5;/h2,4,7-25H2,1,3,5-6H3;1H/q+1;/p-1
InChIKeyJXYMDGKUMCRLBO-UHFFFAOYSA-M
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dimethyl-(2-methylprop-2-enoyloxymethyl)-octylazanium chloride
CID 139894451
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 141375181) is hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[N+](C)(CCCCCCCCCCCCCCCC)CCOC(=O)C(=C)C.[Br-].
What is the InChIKey of hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is JXYMDGKUMCRLBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H54NO4.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6,22-24-33-28(31)26(2)3)23-25-34-29(32)27(4)5;/h2,4,7-25H2,1,3,5-6H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 560.66 g/mol, XLogP of 4.16, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 141375181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).