dodecyl-dimethyl-(2-phenoxyethyl)azanium

C22H40NO+ — CID 3149

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IUPACdodecyl-dimethyl-(2-phenoxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1
InChIKeyYXUPZGKORWTXID-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.06
Rot. Bonds15

About dodecyl-dimethyl-(2-phenoxyethyl)azanium

dodecyl-dimethyl-(2-phenoxyethyl)azanium (PubChem CID 3149) has the molecular formula C22H40NO+ and a molecular weight of 334.57 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-phenoxyethyl)azanium
PubChem CID3149
Molecular FormulaC22H40NO+
Molecular Weight334.57 g/mol
Exact Mass334.31
IUPAC Namedodecyl-dimethyl-(2-phenoxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1
InChIKeyYXUPZGKORWTXID-UHFFFAOYSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium (CID 3149) is dodecyl-dimethyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(2-phenoxyethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(2-phenoxyethyl)azanium is CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.
What is the InChIKey of dodecyl-dimethyl-(2-phenoxyethyl)azanium?
The InChIKey is YXUPZGKORWTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-(2-phenoxyethyl)azanium?
dodecyl-dimethyl-(2-phenoxyethyl)azanium has a molecular weight of 334.57 g/mol, XLogP of 6.06, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 3149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).