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

C23H32ClNO2 — CID 167430597

IUPAC[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride
SMILESCC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C.[Cl-]
InChIInChI=1S/C23H32NO2.ClH/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;1H/q+1;/p-1
InChIKeyXESRSECVJZNGAM-UHFFFAOYSA-M
MW389.97 g/mol
LogP2.30
Rot. Bonds7

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

[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride (PubChem CID 167430597) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride.

Molecular Properties

Compound Name[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride
PubChem CID167430597
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride
SMILESCC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C.[Cl-]
InChIInChI=1S/C23H32NO2.ClH/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;1H/q+1;/p-1
InChIKeyXESRSECVJZNGAM-UHFFFAOYSA-M
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 52.30
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 chloride?
The IUPAC name of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride (CID 167430597) is [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride.
What is the SMILES notation for [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride?
The canonical SMILES for [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride is CC(C)Cc1cccc(C(=O)[N+](C)(C)Oc2ccccc2)c1CC(C)C.[Cl-].
What is the InChIKey of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride?
The InChIKey is XESRSECVJZNGAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO2.ClH/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;1H/q+1;/p-1.
What are the key properties of [2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride?
[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride has a molecular weight of 389.97 g/mol, XLogP of 2.30, 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 chloride is sourced from PubChem (CID 167430597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).