1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium

C15H19N2+ — CID 123877246

IUPAC1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium
SMILESC[n+]1cn(CC2C=CC=CC2)c2c1=CCCC=2
InChIInChI=1S/C15H19N2/c1-16-12-17(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)16/h2-4,7,9-10,12-13H,5-6,8,11H2,1H3/q+1
InChIKeySJQBHMWTRNNSNK-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.80
Rot. Bonds2

About 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium

1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium (PubChem CID 123877246) has the molecular formula C15H19N2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium
PubChem CID123877246
Molecular FormulaC15H19N2+
Molecular Weight227.33 g/mol
Exact Mass227.15
IUPAC Name1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium
SMILESC[n+]1cn(CC2C=CC=CC2)c2c1=CCCC=2
InChIInChI=1S/C15H19N2/c1-16-12-17(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)16/h2-4,7,9-10,12-13H,5-6,8,11H2,1H3/q+1
InChIKeySJQBHMWTRNNSNK-UHFFFAOYSA-N
XLogP0.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.80
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

(3aS)-3-tert-butyl-6-fluoro-3a,4-dihydrobenzimidazole
CID 134239299
1-Propyl-6-(trifluoromethyl)-5,6-dihydrobenzimidazole
CID 146593814
1-Butyl-3-methyl-3a,7a-dihydrobenzimidazol-3-ium
CID 68200892
1,6-Dimethyl-3a,4-dihydrobenzimidazole
CID 68289396
1-(1-Methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazole
CID 89858364
1-Tert-butyl-3a,7a-dihydrobenzimidazole
CID 90246666
1-(3,3-Dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine
CID 118121630
1,3-Bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium
CID 123590692
2-Cyclohexa-1,5-dien-1-yl-1,5-dimethyl-5,6-dihydrobenzimidazole
CID 130242137
1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole
CID 134239381
1-Butyl-5-methyl-3a,4-dihydrobenzimidazole
CID 134239411
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(Z)-2-methylbut-2-enyl]-5-methylidene-4H-imidazole
CID 134239526

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium (CID 123877246) is 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium is C[n+]1cn(CC2C=CC=CC2)c2c1=CCCC=2.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium?
The InChIKey is SJQBHMWTRNNSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2/c1-16-12-17(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)16/h2-4,7,9-10,12-13H,5-6,8,11H2,1H3/q+1.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium?
1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium has a molecular weight of 227.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 123877246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).