(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium

C12H19N2+ — CID 176815505

IUPAC(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium
SMILESCC1=[N+](C)[C@H](C)CN1C1=CC=CCC1
InChIInChI=1S/C12H19N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h4-5,7,10H,6,8-9H2,1-3H3/q+1/t10-/m1/s1
InChIKeyVGXAINFRISVZKV-SNVBAGLBSA-N
MW191.30 g/mol
LogP1.99
Rot. Bonds1

About (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium

(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium (PubChem CID 176815505) has the molecular formula C12H19N2+ and a molecular weight of 191.30 g/mol. Its IUPAC name is (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium
PubChem CID176815505
Molecular FormulaC12H19N2+
Molecular Weight191.30 g/mol
Exact Mass191.15
IUPAC Name(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium
SMILESCC1=[N+](C)[C@H](C)CN1C1=CC=CCC1
InChIInChI=1S/C12H19N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h4-5,7,10H,6,8-9H2,1-3H3/q+1/t10-/m1/s1
InChIKeyVGXAINFRISVZKV-SNVBAGLBSA-N
XLogP1.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium (CID 176815505) is (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium is CC1=[N+](C)[C@H](C)CN1C1=CC=CCC1.
What is the InChIKey of (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium?
The InChIKey is VGXAINFRISVZKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N2/c1-10-9-14(11(2)13(10)3)12-7-5-4-6-8-12/h4-5,7,10H,6,8-9H2,1-3H3/q+1/t10-/m1/s1.
What are the key properties of (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium?
(4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium has a molecular weight of 191.30 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexa-1,3-dien-1-yl-2,3,4-trimethyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 176815505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).