benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium

C21H36NO2+ — CID 4268426

IUPACbenzyl-(2-decoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H36NO2/c1-4-5-6-7-8-9-10-14-17-24-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3/q+1
InChIKeyISDWSPPXLDAGOD-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.95
Rot. Bonds13

About benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium

benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium (PubChem CID 4268426) has the molecular formula C21H36NO2+ and a molecular weight of 334.52 g/mol. Its IUPAC name is benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(2-decoxy-2-oxoethyl)-dimethylazanium
PubChem CID4268426
Molecular FormulaC21H36NO2+
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Namebenzyl-(2-decoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H36NO2/c1-4-5-6-7-8-9-10-14-17-24-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3/q+1
InChIKeyISDWSPPXLDAGOD-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-decoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium (CID 4268426) is benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium is CCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is ISDWSPPXLDAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO2/c1-4-5-6-7-8-9-10-14-17-24-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16H,4-10,14,17-19H2,1-3H3/q+1.
What are the key properties of benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium?
benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 334.52 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 4268426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).