1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate

C22H26N2O2 — CID 167431278

IUPAC1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate
SMILESCC(C)(c1ccccc1)n1cc[n+](C(C)(C)c2ccccc2)c1.O=C[O-]
InChIInChI=1S/C21H25N2.CH2O2/c1-20(2,18-11-7-5-8-12-18)22-15-16-23(17-22)21(3,4)19-13-9-6-10-14-19;2-1-3/h5-17H,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyIKCNPJFXFLPALQ-UHFFFAOYSA-M
MW350.46 g/mol
LogP2.71
Rot. Bonds4

About 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate

1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate (PubChem CID 167431278) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate.

Molecular Properties

Compound Name1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate
PubChem CID167431278
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate
SMILESCC(C)(c1ccccc1)n1cc[n+](C(C)(C)c2ccccc2)c1.O=C[O-]
InChIInChI=1S/C21H25N2.CH2O2/c1-20(2,18-11-7-5-8-12-18)22-15-16-23(17-22)21(3,4)19-13-9-6-10-14-19;2-1-3/h5-17H,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyIKCNPJFXFLPALQ-UHFFFAOYSA-M
XLogP2.71
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenylpropan-2-yl)pyrrole
CID 102584524
1-(2-phenylpropan-2-yl)pyridin-1-ium hexafluorophosphate
CID 19887704
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
(1-bromo-1-phenylethyl)benzene
CID 19019197
tert-butylbenzene;methyl formate
CID 174802474
2-phenyl-2-pyridin-1-ium-1-yloxypropanal
CID 14787563
2-ethyl-2-methyl-3,3-diphenylbutanal
CID 175440032
2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal
CID 88840285
2-methyl-2,4-diphenylbut-3-enal
CID 154114517
3-tert-butyl-1-(2-phenylpropan-2-yl)aziridin-2-one
CID 15309419
1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide
CID 167431274
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate?
The IUPAC name of 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate (CID 167431278) is 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate.
What is the SMILES notation for 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate?
The canonical SMILES for 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate is CC(C)(c1ccccc1)n1cc[n+](C(C)(C)c2ccccc2)c1.O=C[O-].
What is the InChIKey of 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate?
The InChIKey is IKCNPJFXFLPALQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2.CH2O2/c1-20(2,18-11-7-5-8-12-18)22-15-16-23(17-22)21(3,4)19-13-9-6-10-14-19;2-1-3/h5-17H,1-4H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate?
1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate has a molecular weight of 350.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-phenylpropan-2-yl)imidazol-1-ium formate is sourced from PubChem (CID 167431278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).