2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium

C22H34N4+2 — CID 123831285

IUPAC2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium
SMILESCC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1c1n(C)cc[n+]1C
InChIInChI=1S/C22H34N4/c1-15-10-11-16(14-17(15)18-24(8)12-13-25(18)9)26-19(21(2,3)4)23-20(26)22(5,6)7/h11-15H,10H2,1-9H3/q+2
InChIKeyFEMXRNDKDGDPEW-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.07
Rot. Bonds2

About 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium

2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium (PubChem CID 123831285) has the molecular formula C22H34N4+2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium
PubChem CID123831285
Molecular FormulaC22H34N4+2
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium
SMILESCC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1c1n(C)cc[n+]1C
InChIInChI=1S/C22H34N4/c1-15-10-11-16(14-17(15)18-24(8)12-13-25(18)9)26-19(21(2,3)4)23-20(26)22(5,6)7/h11-15H,10H2,1-9H3/q+2
InChIKeyFEMXRNDKDGDPEW-UHFFFAOYSA-N
XLogP4.07
TPSA24.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium with MolForge

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Related Compounds

1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
2-(Cyclohexen-1-yl)-1-methylimidazole
CID 44195338
1-Methyl-2-[3-(1-methylimidazol-2-yl)cyclohex-3-en-1-yl]imidazole
CID 123582136
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
CID 129818007
1,3-Ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
CID 134838136
5-(1-methylimidazol-2-yl)-2H-benzimidazole
CID 134947084
2-[(3E,5Z)-3-fluoro-7-methylnona-1,3,5-trien-2-yl]-1-methylimidazole
CID 142149368
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide
CID 159171271
(cyclohex-3-en-1-ylmethyl)isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amine
CID 50951875
1-(2,4-Dimethylcyclohexa-1,5-dien-1-yl)imidazole
CID 57065031

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium (CID 123831285) is 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium is CC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1c1n(C)cc[n+]1C.
What is the InChIKey of 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium?
The InChIKey is FEMXRNDKDGDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4/c1-15-10-11-16(14-17(15)18-24(8)12-13-25(18)9)26-19(21(2,3)4)23-20(26)22(5,6)7/h11-15H,10H2,1-9H3/q+2.
What are the key properties of 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium?
2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium has a molecular weight of 354.54 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 123831285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).