[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium

C23H32NO2+ — CID 167430598

IUPAC[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium
SMILESCC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C
InChIInChI=1S/C23H32NO2/c1-17(2)15-19-11-10-14-21(22(19)16-18(3)4)23(25)24(5,6)26-20-12-8-7-9-13-20/h7-14,17-18H,15-16H2,1-6H3/q+1
InChIKeyYJNLUOGRZOHTNX-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.29
Rot. Bonds7

About [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium

[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium (PubChem CID 167430598) has the molecular formula C23H32NO2+ and a molecular weight of 354.51 g/mol. Its IUPAC name is [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium.

Molecular Properties

Compound Name[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium
PubChem CID167430598
Molecular FormulaC23H32NO2+
Molecular Weight354.51 g/mol
Exact Mass354.24
IUPAC Name[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium
SMILESCC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C
InChIInChI=1S/C23H32NO2/c1-17(2)15-19-11-10-14-21(22(19)16-18(3)4)23(25)24(5,6)26-20-12-8-7-9-13-20/h7-14,17-18H,15-16H2,1-6H3/q+1
InChIKeyYJNLUOGRZOHTNX-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium?
The IUPAC name of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium (CID 167430598) is [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium.
What is the SMILES notation for [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium?
The canonical SMILES for [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium is CC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C.
What is the InChIKey of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium?
The InChIKey is YJNLUOGRZOHTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO2/c1-17(2)15-19-11-10-14-21(22(19)16-18(3)4)23(25)24(5,6)26-20-12-8-7-9-13-20/h7-14,17-18H,15-16H2,1-6H3/q+1.
What are the key properties of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium?
[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium has a molecular weight of 354.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium is sourced from PubChem (CID 167430598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).