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

C13H21N2+ — CID 176815517

IUPAC(4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium
SMILESCC1=[N+](C)[C@H](C)[C@H](C)N1C1=CC=CCC1
InChIInChI=1S/C13H21N2/c1-10-11(2)15(12(3)14(10)4)13-8-6-5-7-9-13/h5-6,8,10-11H,7,9H2,1-4H3/q+1/t10-,11+/m1/s1
InChIKeyPLQUHAAQRJGYCS-MNOVXSKESA-N
MW205.32 g/mol
LogP2.37
Rot. Bonds1

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

(4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium (PubChem CID 176815517) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name(4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium
PubChem CID176815517
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name(4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium
SMILESCC1=[N+](C)[C@H](C)[C@H](C)N1C1=CC=CCC1
InChIInChI=1S/C13H21N2/c1-10-11(2)15(12(3)14(10)4)13-8-6-5-7-9-13/h5-6,8,10-11H,7,9H2,1-4H3/q+1/t10-,11+/m1/s1
InChIKeyPLQUHAAQRJGYCS-MNOVXSKESA-N
XLogP2.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.37
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,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium (CID 176815517) is (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium is CC1=[N+](C)[C@H](C)[C@H](C)N1C1=CC=CCC1.
What is the InChIKey of (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium?
The InChIKey is PLQUHAAQRJGYCS-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N2/c1-10-11(2)15(12(3)14(10)4)13-8-6-5-7-9-13/h5-6,8,10-11H,7,9H2,1-4H3/q+1/t10-,11+/m1/s1.
What are the key properties of (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium?
(4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium has a molecular weight of 205.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-cyclohexa-1,3-dien-1-yl-2,3,4,5-tetramethyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 176815517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).