benzyl-dimethyl-(2-methyltridecyl)azanium

C23H42N+ — CID 88554024

IUPACbenzyl-dimethyl-(2-methyltridecyl)azanium
SMILESCCCCCCCCCCCC(C)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C23H42N/c1-5-6-7-8-9-10-11-12-14-17-22(2)20-24(3,4)21-23-18-15-13-16-19-23/h13,15-16,18-19,22H,5-12,14,17,20-21H2,1-4H3/q+1
InChIKeyLHSYYLHITVHGGG-UHFFFAOYSA-N
MW332.60 g/mol
LogP6.82
Rot. Bonds14

About benzyl-dimethyl-(2-methyltridecyl)azanium

benzyl-dimethyl-(2-methyltridecyl)azanium (PubChem CID 88554024) has the molecular formula C23H42N+ and a molecular weight of 332.60 g/mol. Its IUPAC name is benzyl-dimethyl-(2-methyltridecyl)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-methyltridecyl)azanium
PubChem CID88554024
Molecular FormulaC23H42N+
Molecular Weight332.60 g/mol
Exact Mass332.33
IUPAC Namebenzyl-dimethyl-(2-methyltridecyl)azanium
SMILESCCCCCCCCCCCC(C)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C23H42N/c1-5-6-7-8-9-10-11-12-14-17-22(2)20-24(3,4)21-23-18-15-13-16-19-23/h13,15-16,18-19,22H,5-12,14,17,20-21H2,1-4H3/q+1
InChIKeyLHSYYLHITVHGGG-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.60
LogP ≤ 56.82
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'}

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Related Compounds

dimethyl-bis(2-methyltetradecyl)azanium chloride
CID 18681297
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-methyltridecyl)azanium?
The IUPAC name of benzyl-dimethyl-(2-methyltridecyl)azanium (CID 88554024) is benzyl-dimethyl-(2-methyltridecyl)azanium.
What is the SMILES notation for benzyl-dimethyl-(2-methyltridecyl)azanium?
The canonical SMILES for benzyl-dimethyl-(2-methyltridecyl)azanium is CCCCCCCCCCCC(C)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-(2-methyltridecyl)azanium?
The InChIKey is LHSYYLHITVHGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N/c1-5-6-7-8-9-10-11-12-14-17-22(2)20-24(3,4)21-23-18-15-13-16-19-23/h13,15-16,18-19,22H,5-12,14,17,20-21H2,1-4H3/q+1.
What are the key properties of benzyl-dimethyl-(2-methyltridecyl)azanium?
benzyl-dimethyl-(2-methyltridecyl)azanium has a molecular weight of 332.60 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-methyltridecyl)azanium is sourced from PubChem (CID 88554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).