[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene

C28H42ClN2O+ — CID 155693199

IUPAC[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
SMILESCCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(Cl)cc2C)CCC1.Cc1ccccc1
InChIInChI=1S/C21H33ClN2O.C7H8/c1-6-8-9-13-24(5,7-2)21(11-10-12-21)20(25)23-19-16(3)14-18(22)15-17(19)4;1-7-5-3-2-4-6-7/h14-15H,6-13H2,1-5H3;2-6H,1H3/p+1
InChIKeyJRIFZKRBCZFQGT-UHFFFAOYSA-O
MW458.11 g/mol
LogP7.47
Rot. Bonds8

About [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene

[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene (PubChem CID 155693199) has the molecular formula C28H42ClN2O+ and a molecular weight of 458.11 g/mol. Its IUPAC name is [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene.

Molecular Properties

Compound Name[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
PubChem CID155693199
Molecular FormulaC28H42ClN2O+
Molecular Weight458.11 g/mol
Exact Mass457.30
IUPAC Name[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene
SMILESCCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(Cl)cc2C)CCC1.Cc1ccccc1
InChIInChI=1S/C21H33ClN2O.C7H8/c1-6-8-9-13-24(5,7-2)21(11-10-12-21)20(25)23-19-16(3)14-18(22)15-17(19)4;1-7-5-3-2-4-6-7/h14-15H,6-13H2,1-5H3;2-6H,1H3/p+1
InChIKeyJRIFZKRBCZFQGT-UHFFFAOYSA-O
XLogP7.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 57.47
H-Bond Donors ≤ 51
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

[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
CID 155693172
butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
CID 155693230
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
carbanide;N-(4-chloro-2,6-dimethylphenyl)-1-[methyl(propyl)amino]cyclobutane-1-carboxamide;tungsten
CID 155692307
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724
2-(4-phenylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8760031
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
octanoyl chloride;toluene
CID 175179204
decane;sulfane;toluene
CID 157105742
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene?
The IUPAC name of [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene (CID 155693199) is [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene.
What is the SMILES notation for [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene?
The canonical SMILES for [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene is CCCCC[N+](C)(CC)C1(C(=O)Nc2c(C)cc(Cl)cc2C)CCC1.Cc1ccccc1.
What is the InChIKey of [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene?
The InChIKey is JRIFZKRBCZFQGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33ClN2O.C7H8/c1-6-8-9-13-24(5,7-2)21(11-10-12-21)20(25)23-19-16(3)14-18(22)15-17(19)4;1-7-5-3-2-4-6-7/h14-15H,6-13H2,1-5H3;2-6H,1H3/p+1.
What are the key properties of [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene?
[1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene has a molecular weight of 458.11 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;toluene is sourced from PubChem (CID 155693199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).