cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole

C17H27N4+ — CID 162299442

IUPACcyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole
SMILESCC1N(C)C=CN1C.CN1C=CN(C)C1.[C+]1=CC=CC=C1
InChIInChI=1S/C6H12N2.C6H5.C5H10N2/c1-6-7(2)4-5-8(6)3;1-2-4-6-5-3-1;1-6-3-4-7(2)5-6/h4-6H,1-3H3;1-5H;3-4H,5H2,1-2H3/q;+1;
InChIKeyFMOHXVGVRPHGRY-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.44
Rot. Bonds

About cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole

cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole (PubChem CID 162299442) has the molecular formula C17H27N4+ and a molecular weight of 287.43 g/mol. Its IUPAC name is cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole.

Molecular Properties

Compound Namecyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole
PubChem CID162299442
Molecular FormulaC17H27N4+
Molecular Weight287.43 g/mol
Exact Mass287.22
IUPAC Namecyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole
SMILESCC1N(C)C=CN1C.CN1C=CN(C)C1.[C+]1=CC=CC=C1
InChIInChI=1S/C6H12N2.C6H5.C5H10N2/c1-6-7(2)4-5-8(6)3;1-2-4-6-5-3-1;1-6-3-4-7(2)5-6/h4-6H,1-3H3;1-5H;3-4H,5H2,1-2H3/q;+1;
InChIKeyFMOHXVGVRPHGRY-UHFFFAOYSA-N
XLogP2.44
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole?
The IUPAC name of cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole (CID 162299442) is cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole.
What is the SMILES notation for cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole?
The canonical SMILES for cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole is CC1N(C)C=CN1C.CN1C=CN(C)C1.[C+]1=CC=CC=C1.
What is the InChIKey of cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole?
The InChIKey is FMOHXVGVRPHGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C6H5.C5H10N2/c1-6-7(2)4-5-8(6)3;1-2-4-6-5-3-1;1-6-3-4-7(2)5-6/h4-6H,1-3H3;1-5H;3-4H,5H2,1-2H3/q;+1;.
What are the key properties of cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole?
cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole has a molecular weight of 287.43 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexatriene;1,3-dimethyl-2H-imidazole;1,2,3-trimethyl-2H-imidazole is sourced from PubChem (CID 162299442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).