2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride

C25H38ClNO — CID 175573257

IUPAC2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride
SMILESCCc1ccccc1C(C)(C)[N+](CC(C)C)(CC(C)C)Oc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-8-22-14-12-13-17-24(22)25(6,7)26(18-20(2)3,19-21(4)5)27-23-15-10-9-11-16-23;/h9-17,20-21H,8,18-19H2,1-7H3;1H/q+1;/p-1
InChIKeyQNJVEHCHUBLYDP-UHFFFAOYSA-M
MW404.04 g/mol
LogP3.61
Rot. Bonds9

About 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride

2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride (PubChem CID 175573257) has the molecular formula C25H38ClNO and a molecular weight of 404.04 g/mol. Its IUPAC name is 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride.

Molecular Properties

Compound Name2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride
PubChem CID175573257
Molecular FormulaC25H38ClNO
Molecular Weight404.04 g/mol
Exact Mass403.26
IUPAC Name2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride
SMILESCCc1ccccc1C(C)(C)[N+](CC(C)C)(CC(C)C)Oc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-8-22-14-12-13-17-24(22)25(6,7)26(18-20(2)3,19-21(4)5)27-23-15-10-9-11-16-23;/h9-17,20-21H,8,18-19H2,1-7H3;1H/q+1;/p-1
InChIKeyQNJVEHCHUBLYDP-UHFFFAOYSA-M
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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triethyl-[3-(2-ethylphenyl)pentan-3-yl]azanium chloride
CID 175009803
2-(2-ethylphenyl)-N-(2,4,6-trimethylheptan-4-yloxy)propan-2-amine
CID 118072464
bis(2-methylpropyl)-(1-phenoxyethyl)-(2-phenylpropan-2-yl)azanium chloride
CID 88842896
2-(2-ethylphenyl)propan-2-ol
CID 11958936
amino-(2-ethylphenyl)methanediol
CID 174590364
[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium chloride
CID 167430597
[2,3-bis(2-methylpropyl)benzoyl]-dimethyl-phenoxyazanium
CID 167430598
anisole;ethyl 2-methylpropanoate
CID 177064087
1-(2-methylbutan-2-yl)-2-(propan-2-yloxymethyl)benzene
CID 70797828
2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium
CID 175446495

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride?
The IUPAC name of 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride (CID 175573257) is 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride.
What is the SMILES notation for 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride?
The canonical SMILES for 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride is CCc1ccccc1C(C)(C)[N+](CC(C)C)(CC(C)C)Oc1ccccc1.[Cl-].
What is the InChIKey of 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride?
The InChIKey is QNJVEHCHUBLYDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO.ClH/c1-8-22-14-12-13-17-24(22)25(6,7)26(18-20(2)3,19-21(4)5)27-23-15-10-9-11-16-23;/h9-17,20-21H,8,18-19H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride?
2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride has a molecular weight of 404.04 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)propan-2-yl-bis(2-methylpropyl)-phenoxyazanium chloride is sourced from PubChem (CID 175573257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).