2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole

C20H28N2 — CID 70856851

IUPAC2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCC1CCC2C(C1)N=C(C1=CCCC=C1)N2C1CC=CCC1
InChIInChI=1S/C20H28N2/c1-15-12-13-19-18(14-15)21-20(16-8-4-2-5-9-16)22(19)17-10-6-3-7-11-17/h3-4,6,8-9,15,17-19H,2,5,7,10-14H2,1H3
InChIKeyATCRXRBVNYIOJC-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.64
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole

2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 70856851) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID70856851
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCC1CCC2C(C1)N=C(C1=CCCC=C1)N2C1CC=CCC1
InChIInChI=1S/C20H28N2/c1-15-12-13-19-18(14-15)21-20(16-8-4-2-5-9-16)22(19)17-10-6-3-7-11-17/h3-4,6,8-9,15,17-19H,2,5,7,10-14H2,1H3
InChIKeyATCRXRBVNYIOJC-UHFFFAOYSA-N
XLogP4.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 70856851) is 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole is CC1CCC2C(C1)N=C(C1=CCCC=C1)N2C1CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is ATCRXRBVNYIOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-15-12-13-19-18(14-15)21-20(16-8-4-2-5-9-16)22(19)17-10-6-3-7-11-17/h3-4,6,8-9,15,17-19H,2,5,7,10-14H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 296.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-1-cyclohex-3-en-1-yl-5-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 70856851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).