dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

C46H65N3O5S — CID 10197278

IUPACdipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC(C)C)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC(C)C
InChIInChI=1S/C46H65N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33H,9-21,25,30H2,1-8H3,(H,48,49)
InChIKeyNVQXVVLUXWOBEC-UHFFFAOYSA-N
MW772.11 g/mol
LogP12.78
Rot. Bonds24

About dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (PubChem CID 10197278) has the molecular formula C46H65N3O5S and a molecular weight of 772.11 g/mol. Its IUPAC name is dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
PubChem CID10197278
Molecular FormulaC46H65N3O5S
Molecular Weight772.11 g/mol
Exact Mass771.46
IUPAC Namedipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC(C)C)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC(C)C
InChIInChI=1S/C46H65N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33H,9-21,25,30H2,1-8H3,(H,48,49)
InChIKeyNVQXVVLUXWOBEC-UHFFFAOYSA-N
XLogP12.78
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.11
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (CID 10197278) is dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC(C)C)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The InChIKey is NVQXVVLUXWOBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33H,9-21,25,30H2,1-8H3,(H,48,49).
What are the key properties of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate has a molecular weight of 772.11 g/mol, XLogP of 12.78, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10197278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).