benzyl-dimethyl-tridecylazanium chloride

C22H40ClN — CID 3014024

IUPACbenzyl-dimethyl-tridecylazanium chloride
SMILESCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyXIWFQDBQMCDYJT-UHFFFAOYSA-M
MW354.02 g/mol
LogP3.58
Rot. Bonds14

About benzyl-dimethyl-tridecylazanium chloride

benzyl-dimethyl-tridecylazanium chloride (PubChem CID 3014024) has the molecular formula C22H40ClN and a molecular weight of 354.02 g/mol. Its IUPAC name is benzyl-dimethyl-tridecylazanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-tridecylazanium chloride
PubChem CID3014024
Molecular FormulaC22H40ClN
Molecular Weight354.02 g/mol
Exact Mass353.28
IUPAC Namebenzyl-dimethyl-tridecylazanium chloride
SMILESCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyXIWFQDBQMCDYJT-UHFFFAOYSA-M
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-tridecylazanium chloride?
The IUPAC name of benzyl-dimethyl-tridecylazanium chloride (CID 3014024) is benzyl-dimethyl-tridecylazanium chloride.
What is the SMILES notation for benzyl-dimethyl-tridecylazanium chloride?
The canonical SMILES for benzyl-dimethyl-tridecylazanium chloride is CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-tridecylazanium chloride?
The InChIKey is XIWFQDBQMCDYJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-tridecylazanium chloride?
benzyl-dimethyl-tridecylazanium chloride has a molecular weight of 354.02 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-tridecylazanium chloride is sourced from PubChem (CID 3014024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).