1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium

C23H37N2+ — CID 123533546

IUPAC1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium
SMILESCC(C)(C)C1=CC=C(N2C=[N+]([C@H]3C=C[C@@H](C(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C23H37N2/c1-22(2,3)18-7-11-20(12-8-18)24-15-16-25(17-24)21-13-9-19(10-14-21)23(4,5)6/h7,9,11,13,17-18,20H,8,10,12,14-16H2,1-6H3/q+1/t18-,20+/m1/s1
InChIKeyVIAYCSJAISNNAL-QUCCMNQESA-N
MW341.56 g/mol
LogP5.37
Rot. Bonds2

About 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium

1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium (PubChem CID 123533546) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium
PubChem CID123533546
Molecular FormulaC23H37N2+
Molecular Weight341.56 g/mol
Exact Mass341.30
IUPAC Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium
SMILESCC(C)(C)C1=CC=C(N2C=[N+]([C@H]3C=C[C@@H](C(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C23H37N2/c1-22(2,3)18-7-11-20(12-8-18)24-15-16-25(17-24)21-13-9-19(10-14-21)23(4,5)6/h7,9,11,13,17-18,20H,8,10,12,14-16H2,1-6H3/q+1/t18-,20+/m1/s1
InChIKeyVIAYCSJAISNNAL-QUCCMNQESA-N
XLogP5.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3a,4-dihydrobenzimidazole
CID 117638415
3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3a,4-dihydrobenzimidazole
CID 123486632
4-methylidene-5-prop-2-enylidene-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 123676105
1-[1-(6,7-Dihydronaphthalen-1-yl)ethyl]-3-[1-(2-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-3-ium
CID 123933260
1-[3-[(1R)-2-cyclohexa-2,4-dien-1-yl-1-(cyclohexen-1-yl)ethyl]cyclopentyl]-4,5-dihydroimidazole
CID 143398967
N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine
CID 144730500
1-[2-[2-(4,4-dimethylcyclohexyl)ethyl]-5-methyl-3-(methylideneamino)-2,5-dihydropyrrol-1-yl]-N-ethylmethanimine
CID 145029649
1-[3-[(3Z)-3-(4,5-dimethyl-4-pentylcyclopent-2-en-1-ylidene)propyl]imino-4-methyl-1-propyl-2H-pyrazin-6-yl]-N,N-dimethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)methanamine
CID 155070642
N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide
CID 166724467
(4E,5E)-1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-ethylidene-5-prop-2-enylideneimidazole
CID 171538664
(4E,5E)-1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-ethylidene-5-prop-2-enylideneimidazole;ethane
CID 171538734
1-[(1-Dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydroimidazole
CID 139753087

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium (CID 123533546) is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium is CC(C)(C)C1=CC=C(N2C=[N+]([C@H]3C=C[C@@H](C(C)(C)C)CC3)CC2)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium?
The InChIKey is VIAYCSJAISNNAL-QUCCMNQESA-N. The full InChI is InChI=1S/C23H37N2/c1-22(2,3)18-7-11-20(12-8-18)24-15-16-25(17-24)21-13-9-19(10-14-21)23(4,5)6/h7,9,11,13,17-18,20H,8,10,12,14-16H2,1-6H3/q+1/t18-,20+/m1/s1.
What are the key properties of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium?
1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium has a molecular weight of 341.56 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)-3-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 123533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).