1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium

C14H20N3+ — CID 166081950

IUPAC1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium
SMILESC[N+]1(C)C=Nc2c(CN3CCCC3)cccc21
InChIInChI=1S/C14H20N3/c1-17(2)11-15-14-12(6-5-7-13(14)17)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3/q+1
InChIKeyPTEKGCYGVQXHBS-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.52
Rot. Bonds2

About 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium

1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium (PubChem CID 166081950) has the molecular formula C14H20N3+ and a molecular weight of 230.34 g/mol. Its IUPAC name is 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium
PubChem CID166081950
Molecular FormulaC14H20N3+
Molecular Weight230.34 g/mol
Exact Mass230.17
IUPAC Name1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium
SMILESC[N+]1(C)C=Nc2c(CN3CCCC3)cccc21
InChIInChI=1S/C14H20N3/c1-17(2)11-15-14-12(6-5-7-13(14)17)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3/q+1
InChIKeyPTEKGCYGVQXHBS-UHFFFAOYSA-N
XLogP2.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-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

Benzimidazole, 1-((2-diethylaminoethyl)-2-(pyrrolidin-1-yl)ethyl)-, hydrochloride
CID 50659
Quinazoline, 1,4-dihydro-1-methyl-
CID 20145179
9-ethyl-6,7-dimethyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 2870275
10-Ethyl-7,8-dimethyl-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
CID 3237992
6,7-Dimethyl-4-propyl-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 3244643
4,4,6-Trimethyl-1-(3-methylphenyl)-1,4-dihydropyrimidine
CID 7312636
1-(2,6-Dimethylphenyl)-4,5-dihydroimidazole
CID 67837108
3a,4-dihydro-3H-imidazo[1,5-a]indole
CID 90860060
2,3-Dihydroindol-1-ylmethylidenecyanamide
CID 119091299
Bis-(pyrrolidino)toluene
CID 129808067
(3aS)-2-cyclohexyl-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide
CID 139185600
(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide
CID 139185606

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium?
The IUPAC name of 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium (CID 166081950) is 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium is C[N+]1(C)C=Nc2c(CN3CCCC3)cccc21.
What is the InChIKey of 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium?
The InChIKey is PTEKGCYGVQXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3/c1-17(2)11-15-14-12(6-5-7-13(14)17)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium?
1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium has a molecular weight of 230.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(pyrrolidin-1-ylmethyl)benzimidazol-1-ium is sourced from PubChem (CID 166081950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).