2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride

C118H154ClN11O13S3 — CID 162119884

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride (PubChem CID 162119884) has the molecular formula C118H154ClN11O13S3 and a molecular weight of 2066.25 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride
• PubChem CID: 162119884
• Molecular Formula: C118H154ClN11O13S3
• Molecular Weight: 2066.25 g/mol
• Exact Mass: 2064.06
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.CS(=O)(=O)O.Cl
• InChI: InChI=1S/C30H38N2O3S.C29H37N3O3S.2C29H37N3O2.CH4O3S.ClH/c1-8-24-19-31-27(32-24)26(33)16-22-10-9-21(15-25(22)20-11-13-28(2,3)14-12-20)23-17-29(4,5)36(34,35)30(6,7)18-23;1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(32-25(20)19-11-13-27(2,3)14-12-19)21-16-28(4,5)36(34,35)29(6,7)17-21;2*1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(21-16-28(4,5)34-29(6,7)17-21)32-25(20)19-11-13-27(2,3)14-12-19;1-5(2,3)4;/h1,9-11,15,19,23H,12-14,16-18H2,2-7H3,(H,31,32);1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);2*1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);1H3,(H,2,3,4);1H
• InChIKey: WQYZGHSSYKKDAS-UHFFFAOYSA-N
• XLogP: 24.35
• TPSA: 362.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.25
LogP ≤ 5	24.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride (CID 162119884) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.CS(=O)(=O)O.Cl.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride?

The InChIKey is WQYZGHSSYKKDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S.C29H37N3O3S.2C29H37N3O2.CH4O3S.ClH/c1-8-24-19-31-27(32-24)26(33)16-22-10-9-21(15-25(22)20-11-13-28(2,3)14-12-20)23-17-29(4,5)36(34,35)30(6,7)18-23;1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(32-25(20)19-11-13-27(2,3)14-12-19)21-16-28(4,5)36(34,35)29(6,7)17-21;2*1-8-22-18-30-26(31-22)24(33)15-20-9-10-23(21-16-28(4,5)34-29(6,7)17-21)32-25(20)19-11-13-27(2,3)14-12-19;1-5(2,3)4;/h1,9-11,15,19,23H,12-14,16-18H2,2-7H3,(H,31,32);1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);2*1,9-11,18,21H,12-17H2,2-7H3,(H,30,31);1H3,(H,2,3,4);1H.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride has a molecular weight of 2066.25 g/mol, XLogP of 24.35, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;bis(2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone);methanesulfonic acid;hydrochloride is sourced from PubChem (CID 162119884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).