18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C26H52BrNO2 — CID 139721174

IUPAC18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[NH2+]CCCCCCCCCCCCCCCCCC(C)C.[Br-]
InChIInChI=1S/C26H51NO2.BrH/c1-24(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-27-22-23-29-26(28)25(3)4;/h24,27H,3,5-23H2,1-2,4H3;1H
InChIKeyIWOISMBBMYGLAJ-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.57
Rot. Bonds22

About 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 139721174) has the molecular formula C26H52BrNO2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Name18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID139721174
Molecular FormulaC26H52BrNO2
Molecular Weight490.61 g/mol
Exact Mass489.32
IUPAC Name18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[NH2+]CCCCCCCCCCCCCCCCCC(C)C.[Br-]
InChIInChI=1S/C26H51NO2.BrH/c1-24(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-27-22-23-29-26(28)25(3)4;/h24,27H,3,5-23H2,1-2,4H3;1H
InChIKeyIWOISMBBMYGLAJ-UHFFFAOYSA-N
XLogP3.57
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
CID 175474379
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
bis(14-methylpentadecyl) oxalate
CID 88541014
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
8-methylnonyl 2-methylprop-2-enoate;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 70019824

Frequently Asked Questions

What is the IUPAC name of 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 139721174) is 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[NH2+]CCCCCCCCCCCCCCCCCC(C)C.[Br-].
What is the InChIKey of 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is IWOISMBBMYGLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2.BrH/c1-24(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-27-22-23-29-26(28)25(3)4;/h24,27H,3,5-23H2,1-2,4H3;1H.
What are the key properties of 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 490.61 g/mol, XLogP of 3.57, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 139721174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).