1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium

C21H31N2+ — CID 123590692

IUPAC1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium
SMILESCC1=CC(C)=C(N2C=[N+](C3=C(C)C=C(C)CC3C)CC2)C(C)C1
InChIInChI=1S/C21H31N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,13,17,19H,7-8,10,12H2,1-6H3/q+1
InChIKeyMPMMHKXTAXSDLG-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.86
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium

1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium (PubChem CID 123590692) has the molecular formula C21H31N2+ and a molecular weight of 311.49 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium
PubChem CID123590692
Molecular FormulaC21H31N2+
Molecular Weight311.49 g/mol
Exact Mass311.25
IUPAC Name1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium
SMILESCC1=CC(C)=C(N2C=[N+](C3=C(C)C=C(C)CC3C)CC2)C(C)C1
InChIInChI=1S/C21H31N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,13,17,19H,7-8,10,12H2,1-6H3/q+1
InChIKeyMPMMHKXTAXSDLG-UHFFFAOYSA-N
XLogP4.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.86
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

1,3-Dimethylbenzylimidazoline
CID 129812322
1-(4-Methylcyclohexen-1-yl)-4,5-dihydroimidazole
CID 89346878
5-Propan-2-yl-4-propyl-6,7-dihydropyrrolo[1,2-c]pyrimidine
CID 90857986
1-(Cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium
CID 123877246
1-Butyl-5-methyl-3a,4-dihydrobenzimidazole
CID 134239411
N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine
CID 135301394
1-Tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole
CID 138534945
1-(1,5-Dimethylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazole
CID 141038333
1,6-Dimethyl-2-[(4-methylidenepiperidin-1-yl)methyl]-5,6-dihydrobenzimidazole
CID 143552600
1-(2-Methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium
CID 169917218
1-Methyl-4,6-di(propan-2-yl)-3a,7a-dihydrobenzimidazole
CID 169961158

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium (CID 123590692) is 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium is CC1=CC(C)=C(N2C=[N+](C3=C(C)C=C(C)CC3C)CC2)C(C)C1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The InChIKey is MPMMHKXTAXSDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,13,17,19H,7-8,10,12H2,1-6H3/q+1.
What are the key properties of 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium?
1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium has a molecular weight of 311.49 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 123590692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).