dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C42H59N3O5S — CID 10032785

About dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10032785) has the molecular formula C42H59N3O5S and a molecular weight of 718.02 g/mol. Its IUPAC name is dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10032785
• Molecular Formula: C42H59N3O5S
• Molecular Weight: 718.02 g/mol
• Exact Mass: 717.42
• IUPAC Name: dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC
• InChI: InChI=1S/C42H59N3O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24-22-27-35(50-29(2)3)37(31)39-36(40(46)48-5)30(4)43-34(38(39)41(47)49-6)28-51-42-44-32-25-20-21-26-33(32)45-42/h20-22,24-27,29,39,43H,7-19,23,28H2,1-6H3,(H,44,45)
• InChIKey: LSNDYKHQZXTXBQ-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.02
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10032785) is dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC.

What is the InChIKey of dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LSNDYKHQZXTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N3O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24-22-27-35(50-29(2)3)37(31)39-36(40(46)48-5)30(4)43-34(38(39)41(47)49-6)28-51-42-44-32-25-20-21-26-33(32)45-42/h20-22,24-27,29,39,43H,7-19,23,28H2,1-6H3,(H,44,45).

What are the key properties of dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 718.02 g/mol, XLogP of 10.34, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10032785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).