1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium

C12H17N2+ — CID 87086317

IUPAC1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
SMILESCC(C)c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C12H17N2/c1-9(2)12-13(3)10-7-5-6-8-11(10)14(12)4/h5-9H,1-4H3/q+1
InChIKeyPYQZZCBQIRPUJE-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.13
Rot. Bonds1

About 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium

1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium (PubChem CID 87086317) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
PubChem CID87086317
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC Name1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
SMILESCC(C)c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C12H17N2/c1-9(2)12-13(3)10-7-5-6-8-11(10)14(12)4/h5-9H,1-4H3/q+1
InChIKeyPYQZZCBQIRPUJE-UHFFFAOYSA-N
XLogP2.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium 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

Emedastine
CID 3219
2-Methylbenzimidazole
CID 11984
Chlormidazole
CID 71821
Benzimidazole, 2-butyl-
CID 22122
2-Ethylbenzimidazole
CID 15807
1H-Benzimidazole-2-methanamine
CID 145820
2-amino-1-((4-fluorophenyl)methyl)-1H-benzimidazole
CID 3019305
2-tert-Butylbenzimidazole
CID 32366
1-ethyl-1H-1,3-benzodiazol-2-amine
CID 595193
1H-Benzimidazole-2-pentanamine
CID 162387
1-methyl-2-(methylsulfanyl)-1H-1,3-benzodiazole
CID 415665
1-Phenyl-1H-benzoimidazole
CID 606669

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium (CID 87086317) is 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium is CC(C)c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium?
The InChIKey is PYQZZCBQIRPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2/c1-9(2)12-13(3)10-7-5-6-8-11(10)14(12)4/h5-9H,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium?
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium has a molecular weight of 189.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium is sourced from PubChem (CID 87086317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).