6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide

C34H39I3N6OS2 — CID 157099594

IUPAC6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide
SMILESCc1ccc2nc(S(=O)Cc3ncc(C)c(C)c3C)[nH]c2c1.Cc1ccc2nc(SCc3ncc(C)c(C)c3C)[nH]c2c1.I.II
InChIInChI=1S/C17H19N3OS.C17H19N3S.I2.HI/c1-10-5-6-14-15(7-10)20-17(19-14)22(21)9-16-13(4)12(3)11(2)8-18-16;1-10-5-6-14-15(7-10)20-17(19-14)21-9-16-13(4)12(3)11(2)8-18-16;1-2;/h5-8H,9H2,1-4H3,(H,19,20);5-8H,9H2,1-4H3,(H,19,20);;1H
InChIKeyTTZNUOVFLRZJMI-UHFFFAOYSA-N
MW992.57 g/mol
LogP10.37
Rot. Bonds6

About 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide

6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide (PubChem CID 157099594) has the molecular formula C34H39I3N6OS2 and a molecular weight of 992.57 g/mol. Its IUPAC name is 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide.

Molecular Properties

Compound Name6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide
PubChem CID157099594
Molecular FormulaC34H39I3N6OS2
Molecular Weight992.57 g/mol
Exact Mass991.98
IUPAC Name6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide
SMILESCc1ccc2nc(S(=O)Cc3ncc(C)c(C)c3C)[nH]c2c1.Cc1ccc2nc(SCc3ncc(C)c(C)c3C)[nH]c2c1.I.II
InChIInChI=1S/C17H19N3OS.C17H19N3S.I2.HI/c1-10-5-6-14-15(7-10)20-17(19-14)22(21)9-16-13(4)12(3)11(2)8-18-16;1-10-5-6-14-15(7-10)20-17(19-14)21-9-16-13(4)12(3)11(2)8-18-16;1-2;/h5-8H,9H2,1-4H3,(H,19,20);5-8H,9H2,1-4H3,(H,19,20);;1H
InChIKeyTTZNUOVFLRZJMI-UHFFFAOYSA-N
XLogP10.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.57
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide with MolForge

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Related Compounds

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 162101256
6-methoxy-2-[(3-methoxy-2,4-dimethylphenyl)methylsulfanyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dihydrate
CID 157340985
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazole-5-carbaldehyde
CID 18335025
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
1,6-dimethyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
CID 54230182
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide?
The IUPAC name of 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide (CID 157099594) is 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide.
What is the SMILES notation for 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide?
The canonical SMILES for 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide is Cc1ccc2nc(S(=O)Cc3ncc(C)c(C)c3C)[nH]c2c1.Cc1ccc2nc(SCc3ncc(C)c(C)c3C)[nH]c2c1.I.II.
What is the InChIKey of 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide?
The InChIKey is TTZNUOVFLRZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.C17H19N3S.I2.HI/c1-10-5-6-14-15(7-10)20-17(19-14)22(21)9-16-13(4)12(3)11(2)8-18-16;1-10-5-6-14-15(7-10)20-17(19-14)21-9-16-13(4)12(3)11(2)8-18-16;1-2;/h5-8H,9H2,1-4H3,(H,19,20);5-8H,9H2,1-4H3,(H,19,20);;1H.
What are the key properties of 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide?
6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide has a molecular weight of 992.57 g/mol, XLogP of 10.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole;6-methyl-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;molecular iodine;hydroiodide is sourced from PubChem (CID 157099594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).