sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride

C109H136ClF6N13NaO11- — CID 158348413

About sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride

sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride (PubChem CID 158348413) has the molecular formula C109H136ClF6N13NaO11- and a molecular weight of 1976.80 g/mol. Its IUPAC name is sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride
• PubChem CID: 158348413
• Molecular Formula: C109H136ClF6N13NaO11-
• Molecular Weight: 1976.80 g/mol
• Exact Mass: 1975.00
• IUPAC Name: sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(=C)CN3CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(=C)CNCCOC)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCN(C[C-]=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCO)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.O=CC(F)(F)F.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C29H39N4O2.C26H29N3O2.C25H35N3O2.C25H29N3O2.2C2HF3O.ClH.Na.H2O/c1-21-20-30-27(31-21)26(35)18-23-6-7-24(19-25(23)22-8-10-28(2,3)11-9-22)29(4,5)33-14-12-32(13-15-33)16-17-34;1-3-23-17-27-26(28-23)25(30)16-22-10-9-21(15-24(22)20-7-5-4-6-8-20)19(2)18-29-11-13-31-14-12-29;1-17-16-26-23(28-17)22(30)14-19-6-7-20(25(4,5)27-12-13-29)15-21(19)18-8-10-24(2,3)11-9-18;1-4-22-17-27-25(28-22)24(29)15-21-11-10-20(18(2)16-26-12-13-30-3)14-23(21)19-8-6-5-7-9-19;2*3-2(4,5)1-6;;;/h6-8,19-20H,9-16,18H2,1-5H3,(H,30,31);1,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,(H,27,28);6-8,15-16,27,29H,9-14H2,1-5H3,(H,26,28);1,8,10-11,14,17,26H,2,5-7,9,12-13,15-16H2,3H3,(H,27,28);2*1H;1H;;1H2/q-1;;;;;;;+1;/p-1
• InChIKey: ARNOMAQXRIVPRR-UHFFFAOYSA-M
• XLogP: 16.14
• TPSA: 336.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.80
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride?

The IUPAC name of sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride (CID 158348413) is sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride?

The canonical SMILES for sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(C(=C)CN3CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(=C)CNCCOC)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCN(C[C-]=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCO)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.O=CC(F)(F)F.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride?

The InChIKey is ARNOMAQXRIVPRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39N4O2.C26H29N3O2.C25H35N3O2.C25H29N3O2.2C2HF3O.ClH.Na.H2O/c1-21-20-30-27(31-21)26(35)18-23-6-7-24(19-25(23)22-8-10-28(2,3)11-9-22)29(4,5)33-14-12-32(13-15-33)16-17-34;1-3-23-17-27-26(28-23)25(30)16-22-10-9-21(15-24(22)20-7-5-4-6-8-20)19(2)18-29-11-13-31-14-12-29;1-17-16-26-23(28-17)22(30)14-19-6-7-20(25(4,5)27-12-13-29)15-21(19)18-8-10-24(2,3)11-9-18;1-4-22-17-27-25(28-22)24(29)15-21-11-10-20(18(2)16-26-12-13-30-3)14-23(21)19-8-6-5-7-9-19;2*3-2(4,5)1-6;;;/h6-8,19-20H,9-16,18H2,1-5H3,(H,30,31);1,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,(H,27,28);6-8,15-16,27,29H,9-14H2,1-5H3,(H,26,28);1,8,10-11,14,17,26H,2,5-7,9,12-13,15-16H2,3H3,(H,27,28);2*1H;1H;;1H2/q-1;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride?

sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride has a molecular weight of 1976.80 g/mol, XLogP of 16.14, 33 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2,2,2-trifluoroacetaldehyde);hydroxide;hydrochloride is sourced from PubChem (CID 158348413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).