benzyl-dimethyl-tridecylazanium

C22H40N+ — CID 2330

IUPACbenzyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C22H40N/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/q+1
InChIKeyVVZBFOKBSDGVGZ-UHFFFAOYSA-N
MW318.57 g/mol
LogP6.57
Rot. Bonds14

About benzyl-dimethyl-tridecylazanium

benzyl-dimethyl-tridecylazanium (PubChem CID 2330) has the molecular formula C22H40N+ and a molecular weight of 318.57 g/mol. Its IUPAC name is benzyl-dimethyl-tridecylazanium.

Molecular Properties

Compound Namebenzyl-dimethyl-tridecylazanium
PubChem CID2330
Molecular FormulaC22H40N+
Molecular Weight318.57 g/mol
Exact Mass318.32
IUPAC Namebenzyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C22H40N/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/q+1
InChIKeyVVZBFOKBSDGVGZ-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.57
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?
The IUPAC name of benzyl-dimethyl-tridecylazanium (CID 2330) is benzyl-dimethyl-tridecylazanium.
What is the SMILES notation for benzyl-dimethyl-tridecylazanium?
The canonical SMILES for benzyl-dimethyl-tridecylazanium is CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-tridecylazanium?
The InChIKey is VVZBFOKBSDGVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N/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/q+1.
What are the key properties of benzyl-dimethyl-tridecylazanium?
benzyl-dimethyl-tridecylazanium has a molecular weight of 318.57 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-tridecylazanium is sourced from PubChem (CID 2330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).