benzyl(18-methylnonadecyl)azanium chloride

C27H50ClN — CID 57375629

IUPACbenzyl(18-methylnonadecyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H49N.ClH/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
InChIKeyNUKAPDHENUQUOI-UHFFFAOYSA-N
MW424.16 g/mol
LogP4.65
Rot. Bonds20

About benzyl(18-methylnonadecyl)azanium chloride

benzyl(18-methylnonadecyl)azanium chloride (PubChem CID 57375629) has the molecular formula C27H50ClN and a molecular weight of 424.16 g/mol. Its IUPAC name is benzyl(18-methylnonadecyl)azanium chloride.

Molecular Properties

Compound Namebenzyl(18-methylnonadecyl)azanium chloride
PubChem CID57375629
Molecular FormulaC27H50ClN
Molecular Weight424.16 g/mol
Exact Mass423.36
IUPAC Namebenzyl(18-methylnonadecyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H49N.ClH/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
InChIKeyNUKAPDHENUQUOI-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 ≤ 500424.16
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 chloride 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 chloride?
The IUPAC name of benzyl(18-methylnonadecyl)azanium chloride (CID 57375629) is benzyl(18-methylnonadecyl)azanium chloride.
What is the SMILES notation for benzyl(18-methylnonadecyl)azanium chloride?
The canonical SMILES for benzyl(18-methylnonadecyl)azanium chloride is CC(C)CCCCCCCCCCCCCCCCC[NH2+]Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl(18-methylnonadecyl)azanium chloride?
The InChIKey is NUKAPDHENUQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N.ClH/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 chloride?
benzyl(18-methylnonadecyl)azanium chloride has a molecular weight of 424.16 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 chloride is sourced from PubChem (CID 57375629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).