benzyl-dimethyl-(2-phenoxyethyl)azanium

C17H22NO+ — CID 19667

IUPACbenzyl-dimethyl-(2-phenoxyethyl)azanium
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChIKeyAVWWVJUMXRXPNF-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.34
Rot. Bonds6

About benzyl-dimethyl-(2-phenoxyethyl)azanium

benzyl-dimethyl-(2-phenoxyethyl)azanium (PubChem CID 19667) has the molecular formula C17H22NO+ and a molecular weight of 256.37 g/mol. Its IUPAC name is benzyl-dimethyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-phenoxyethyl)azanium
PubChem CID19667
Molecular FormulaC17H22NO+
Molecular Weight256.37 g/mol
Exact Mass256.17
IUPAC Namebenzyl-dimethyl-(2-phenoxyethyl)azanium
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChIKeyAVWWVJUMXRXPNF-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium?
The IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium (CID 19667) is benzyl-dimethyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for benzyl-dimethyl-(2-phenoxyethyl)azanium?
The canonical SMILES for benzyl-dimethyl-(2-phenoxyethyl)azanium is C[N+](C)(CCOc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-(2-phenoxyethyl)azanium?
The InChIKey is AVWWVJUMXRXPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1.
What are the key properties of benzyl-dimethyl-(2-phenoxyethyl)azanium?
benzyl-dimethyl-(2-phenoxyethyl)azanium has a molecular weight of 256.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 19667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).