(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium

C12H21N2+ — CID 176815430

IUPAC(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium
SMILESCC1=[N+]([C@H]2C=CCCC2)C[C@H](C)N1C
InChIInChI=1S/C12H21N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h5,7,10,12H,4,6,8-9H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyDMSFJBWCIHRGPN-JQWIXIFHSA-N
MW193.31 g/mol
LogP1.86
Rot. Bonds1

About (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium

(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium (PubChem CID 176815430) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium
PubChem CID176815430
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium
SMILESCC1=[N+]([C@H]2C=CCCC2)C[C@H](C)N1C
InChIInChI=1S/C12H21N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h5,7,10,12H,4,6,8-9H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyDMSFJBWCIHRGPN-JQWIXIFHSA-N
XLogP1.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.86
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

2-[(E)-heptadec-8-enyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
CID 5354706
2-[(8E,11E)-heptadeca-8,11-dienyl]-5,5-dimethyl-3-propan-2-yl-4H-imidazole
CID 5354707
2-(Heptadeca-8,11,14-trienyl)-N-methylimidazoline
CID 5369148
2-(Heptadec-10-enyl)-N-methylimidazoline(Z)
CID 5369149
2-(Heptadec-8-enyl)-N-methylimidazoline(Z)
CID 5369150
2-(Heptadec-5-enyl)-N-methylimidazoline(Z)
CID 5369151
2-(Nonadeca-4,7,10,13-tetraenyl)-N-methylimidazoline
CID 5369160
5-Methyl-8-prop-2-enyl-2,3,5,6-tetrahydroimidazo[1,2-a]pyridine
CID 10797372
1-butyl-2-[(E)-heptadec-1-enyl]-4,5-dihydroimidazole
CID 19010192
1-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazole
CID 22112616
2-[(E)-heptadec-1-enyl]-1-propan-2-yl-4,5-dihydroimidazole
CID 23051834
2-Heptadec-1-enyl-1-propan-2-yl-4,5-dihydroimidazole
CID 53879389

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium (CID 176815430) is (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium is CC1=[N+]([C@H]2C=CCCC2)C[C@H](C)N1C.
What is the InChIKey of (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium?
The InChIKey is DMSFJBWCIHRGPN-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H21N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h5,7,10,12H,4,6,8-9H2,1-3H3/q+1/t10-,12-/m0/s1.
What are the key properties of (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium?
(4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium has a molecular weight of 193.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1R)-cyclohex-2-en-1-yl]-2,3,4-trimethyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 176815430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).