2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione

C72H78N8O8 — CID 157120823

About 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione

2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 157120823) has the molecular formula C72H78N8O8 and a molecular weight of 1183.46 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 157120823
• Molecular Formula: C72H78N8O8
• Molecular Weight: 1183.46 g/mol
• Exact Mass: 1182.59
• IUPAC Name: 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCn2c(C)nc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cccn2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cnc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2cnc3ccccc32)=C(C)C1=O
• InChI: InChI=1S/C20H22N2O2.C19H20N2O2.C18H18N2O2.C15H18N2O2/c1-12-13(2)20(24)16(14(3)19(12)23)8-7-11-22-15(4)21-17-9-5-6-10-18(17)22;1-12-13(2)19(23)15(14(3)18(12)22)7-6-10-21-11-20-16-8-4-5-9-17(16)21;1-11-12(2)18(22)14(13(3)17(11)21)8-9-20-10-19-15-6-4-5-7-16(15)20;1-10-11(2)15(19)13(12(3)14(10)18)6-4-8-17-9-5-7-16-17/h5-6,9-10H,7-8,11H2,1-4H3;4-5,8-9,11H,6-7,10H2,1-3H3;4-7,10H,8-9H2,1-3H3;5,7,9H,4,6,8H2,1-3H3
• InChIKey: AHYJOLVAEQRFLF-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 207.84 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.46
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione (CID 157120823) is 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCn2c(C)nc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cccn2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cnc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2cnc3ccccc32)=C(C)C1=O.

What is the InChIKey of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is AHYJOLVAEQRFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C19H20N2O2.C18H18N2O2.C15H18N2O2/c1-12-13(2)20(24)16(14(3)19(12)23)8-7-11-22-15(4)21-17-9-5-6-10-18(17)22;1-12-13(2)19(23)15(14(3)18(12)22)7-6-10-21-11-20-16-8-4-5-9-17(16)21;1-11-12(2)18(22)14(13(3)17(11)21)8-9-20-10-19-15-6-4-5-7-16(15)20;1-10-11(2)15(19)13(12(3)14(10)18)6-4-8-17-9-5-7-16-17/h5-6,9-10H,7-8,11H2,1-4H3;4-5,8-9,11H,6-7,10H2,1-3H3;4-7,10H,8-9H2,1-3H3;5,7,9H,4,6,8H2,1-3H3.

What are the key properties of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?

2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1183.46 g/mol, XLogP of 13.25, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(benzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylbenzimidazol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 157120823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).