4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium

C23H29N2+ — CID 101366035

IUPAC4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium
SMILESCc1c(C)[n+](-c2ccccc2C(C)C)cn1-c1ccccc1C(C)C
InChIInChI=1S/C23H29N2/c1-16(2)20-11-7-9-13-22(20)24-15-25(19(6)18(24)5)23-14-10-8-12-21(23)17(3)4/h7-17H,1-6H3/q+1
InChIKeyLOKLSBRHEKBAEL-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.62
Rot. Bonds4

About 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium

4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium (PubChem CID 101366035) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium
PubChem CID101366035
Molecular FormulaC23H29N2+
Molecular Weight333.50 g/mol
Exact Mass333.23
IUPAC Name4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium
SMILESCc1c(C)[n+](-c2ccccc2C(C)C)cn1-c1ccccc1C(C)C
InChIInChI=1S/C23H29N2/c1-16(2)20-11-7-9-13-22(20)24-15-25(19(6)18(24)5)23-14-10-8-12-21(23)17(3)4/h7-17H,1-6H3/q+1
InChIKeyLOKLSBRHEKBAEL-UHFFFAOYSA-N
XLogP5.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
CID 82362543
4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole
CID 58328305
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
CID 155316522
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide
CID 155316521
3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole
CID 82078471
1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium
CID 123793958
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
3,3-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidine
CID 174262939
[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazol-4-yl]methanamine
CID 82085269

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium?
The IUPAC name of 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium (CID 101366035) is 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium?
The canonical SMILES for 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium is Cc1c(C)[n+](-c2ccccc2C(C)C)cn1-c1ccccc1C(C)C.
What is the InChIKey of 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium?
The InChIKey is LOKLSBRHEKBAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2/c1-16(2)20-11-7-9-13-22(20)24-15-25(19(6)18(24)5)23-14-10-8-12-21(23)17(3)4/h7-17H,1-6H3/q+1.
What are the key properties of 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium?
4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium has a molecular weight of 333.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium is sourced from PubChem (CID 101366035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).