benzyl-methyl-octadecyl-propylazanium

C29H54N+ — CID 158066807

IUPACbenzyl-methyl-octadecyl-propylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC)Cc1ccccc1
InChIInChI=1S/C29H54N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(3,26-5-2)28-29-24-21-20-22-25-29/h20-22,24-25H,4-19,23,26-28H2,1-3H3/q+1
InChIKeyBZYRRMNQKPQPRJ-UHFFFAOYSA-N
MW416.76 g/mol
LogP9.30
Rot. Bonds21

About benzyl-methyl-octadecyl-propylazanium

benzyl-methyl-octadecyl-propylazanium (PubChem CID 158066807) has the molecular formula C29H54N+ and a molecular weight of 416.76 g/mol. Its IUPAC name is benzyl-methyl-octadecyl-propylazanium.

Molecular Properties

Compound Namebenzyl-methyl-octadecyl-propylazanium
PubChem CID158066807
Molecular FormulaC29H54N+
Molecular Weight416.76 g/mol
Exact Mass416.43
IUPAC Namebenzyl-methyl-octadecyl-propylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCC)Cc1ccccc1
InChIInChI=1S/C29H54N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(3,26-5-2)28-29-24-21-20-22-25-29/h20-22,24-25H,4-19,23,26-28H2,1-3H3/q+1
InChIKeyBZYRRMNQKPQPRJ-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-methyl-octadecyl-propylazanium 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

3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
benzyl-heptadecyl-dipropylazanium
CID 160895154
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-octadecyl-propylazanium?
The IUPAC name of benzyl-methyl-octadecyl-propylazanium (CID 158066807) is benzyl-methyl-octadecyl-propylazanium.
What is the SMILES notation for benzyl-methyl-octadecyl-propylazanium?
The canonical SMILES for benzyl-methyl-octadecyl-propylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCC)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-octadecyl-propylazanium?
The InChIKey is BZYRRMNQKPQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-30(3,26-5-2)28-29-24-21-20-22-25-29/h20-22,24-25H,4-19,23,26-28H2,1-3H3/q+1.
What are the key properties of benzyl-methyl-octadecyl-propylazanium?
benzyl-methyl-octadecyl-propylazanium has a molecular weight of 416.76 g/mol, XLogP of 9.30, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-octadecyl-propylazanium is sourced from PubChem (CID 158066807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).