benzyl(18-methylnonadecyl)azanium bromide

C27H50BrN — CID 87651373

IUPACbenzyl(18-methylnonadecyl)azanium bromide
SMILESCC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Br-]
InChIInChI=1S/C27H49N.BrH/c1-26(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28-25-27-22-18-16-19-23-27;/h16,18-19,22-23,26,28H,3-15,17,20-21,24-25H2,1-2H3;1H
InChIKeyXJCSGAGDXZLKIA-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.65
Rot. Bonds20

About benzyl(18-methylnonadecyl)azanium bromide

benzyl(18-methylnonadecyl)azanium bromide (PubChem CID 87651373) has the molecular formula C27H50BrN and a molecular weight of 468.61 g/mol. Its IUPAC name is benzyl(18-methylnonadecyl)azanium bromide.

Molecular Properties

Compound Namebenzyl(18-methylnonadecyl)azanium bromide
PubChem CID87651373
Molecular FormulaC27H50BrN
Molecular Weight468.61 g/mol
Exact Mass467.31
IUPAC Namebenzyl(18-methylnonadecyl)azanium bromide
SMILESCC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Br-]
InChIInChI=1S/C27H49N.BrH/c1-26(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28-25-27-22-18-16-19-23-27;/h16,18-19,22-23,26,28H,3-15,17,20-21,24-25H2,1-2H3;1H
InChIKeyXJCSGAGDXZLKIA-UHFFFAOYSA-N
XLogP4.65
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl(18-methylnonadecyl)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

Frequently Asked Questions

What is the IUPAC name of benzyl(18-methylnonadecyl)azanium bromide?
The IUPAC name of benzyl(18-methylnonadecyl)azanium bromide (CID 87651373) is benzyl(18-methylnonadecyl)azanium bromide.
What is the SMILES notation for benzyl(18-methylnonadecyl)azanium bromide?
The canonical SMILES for benzyl(18-methylnonadecyl)azanium bromide is CC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Br-].
What is the InChIKey of benzyl(18-methylnonadecyl)azanium bromide?
The InChIKey is XJCSGAGDXZLKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N.BrH/c1-26(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-24-28-25-27-22-18-16-19-23-27;/h16,18-19,22-23,26,28H,3-15,17,20-21,24-25H2,1-2H3;1H.
What are the key properties of benzyl(18-methylnonadecyl)azanium bromide?
benzyl(18-methylnonadecyl)azanium bromide has a molecular weight of 468.61 g/mol, XLogP of 4.65, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(18-methylnonadecyl)azanium bromide is sourced from PubChem (CID 87651373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).