2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole

C26H33N3OS — CID 86745701

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole
SMILESCOc1c(C)cnc(Cn2c(SC/C=C(\C)CCC=C(C)C)nc3ccccc32)c1C
InChIInChI=1S/C26H33N3OS/c1-18(2)10-9-11-19(3)14-15-31-26-28-22-12-7-8-13-24(22)29(26)17-23-21(5)25(30-6)20(4)16-27-23/h7-8,10,12-14,16H,9,11,15,17H2,1-6H3/b19-14+
InChIKeyCCKCFJZDYIUTIS-XMHGGMMESA-N
MW435.64 g/mol
LogP6.89
Rot. Bonds9

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole (PubChem CID 86745701) has the molecular formula C26H33N3OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole
PubChem CID86745701
Molecular FormulaC26H33N3OS
Molecular Weight435.64 g/mol
Exact Mass435.23
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole
SMILESCOc1c(C)cnc(Cn2c(SC/C=C(\C)CCC=C(C)C)nc3ccccc32)c1C
InChIInChI=1S/C26H33N3OS/c1-18(2)10-9-11-19(3)14-15-31-26-28-22-12-7-8-13-24(22)29(26)17-23-21(5)25(30-6)20(4)16-27-23/h7-8,10,12-14,16H,9,11,15,17H2,1-6H3/b19-14+
InChIKeyCCKCFJZDYIUTIS-XMHGGMMESA-N
XLogP6.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole (CID 86745701) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole is COc1c(C)cnc(Cn2c(SC/C=C(\C)CCC=C(C)C)nc3ccccc32)c1C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole?
The InChIKey is CCKCFJZDYIUTIS-XMHGGMMESA-N. The full InChI is InChI=1S/C26H33N3OS/c1-18(2)10-9-11-19(3)14-15-31-26-28-22-12-7-8-13-24(22)29(26)17-23-21(5)25(30-6)20(4)16-27-23/h7-8,10,12-14,16H,9,11,15,17H2,1-6H3/b19-14+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole has a molecular weight of 435.64 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 86745701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).