butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane

C101H145IN12O12Si2 — CID 158163631

About butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane

butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane (PubChem CID 158163631) has the molecular formula C101H145IN12O12Si2 and a molecular weight of 1902.42 g/mol. Its IUPAC name is butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane.

Molecular Properties

• Compound Name: butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane
• PubChem CID: 158163631
• Molecular Formula: C101H145IN12O12Si2
• Molecular Weight: 1902.42 g/mol
• Exact Mass: 1900.97
• IUPAC Name: butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane
• SMILES: CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CCCCOC(=O)C1(C)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.CI
• InChI: InChI=1S/C38H56N4O5Si.C34H50N4O4Si.C28H36N4O3.CH3I/c1-10-11-18-46-35(44)38(6)23-29(22-37(4,5)47-38)31-13-12-28(33(41-31)27-14-16-36(2,3)17-15-27)21-32(43)34-40-30(24-39)25-42(34)26-45-19-20-48(7,8)9;1-32(2)13-11-24(12-14-32)30-25(9-10-28(37-30)26-18-33(3,4)42-34(5,19-26)22-39)17-29(40)31-36-27(20-35)21-38(31)23-41-15-16-43(6,7)8;1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33;1-2/h12-14,25,29H,10-11,15-23,26H2,1-9H3;9-11,21,26,39H,12-19,22-23H2,1-8H3;6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31);1H3
• InChIKey: FWOOYQVBVUMDBD-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 338.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.42
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane?

The IUPAC name of butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane (CID 158163631) is butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane.

What is the SMILES notation for butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane?

The canonical SMILES for butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CCCCOC(=O)C1(C)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.CI.

What is the InChIKey of butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane?

The InChIKey is FWOOYQVBVUMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O5Si.C34H50N4O4Si.C28H36N4O3.CH3I/c1-10-11-18-46-35(44)38(6)23-29(22-37(4,5)47-38)31-13-12-28(33(41-31)27-14-16-36(2,3)17-15-27)21-32(43)34-40-30(24-39)25-42(34)26-45-19-20-48(7,8)9;1-32(2)13-11-24(12-14-32)30-25(9-10-28(37-30)26-18-33(3,4)42-34(5,19-26)22-39)17-29(40)31-36-27(20-35)21-38(31)23-41-15-16-43(6,7)8;1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33;1-2/h12-14,25,29H,10-11,15-23,26H2,1-9H3;9-11,21,26,39H,12-19,22-23H2,1-8H3;6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31);1H3.

What are the key properties of butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane?

butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane has a molecular weight of 1902.42 g/mol, XLogP of 21.33, 31 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;iodomethane is sourced from PubChem (CID 158163631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).