2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile

C22H22N4S2 — CID 170458751

About 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile

2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile (PubChem CID 170458751) has the molecular formula C22H22N4S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 170458751
• Molecular Formula: C22H22N4S2
• Molecular Weight: 406.58 g/mol
• Exact Mass: 406.13
• IUPAC Name: 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCc1c(C)nc(SSc2nc(C)c(CC=C)c(C)c2C#N)c(C#N)c1C
• InChI: InChI=1S/C22H22N4S2/c1-7-9-17-13(3)19(11-23)21(25-15(17)5)27-28-22-20(12-24)14(4)18(10-8-2)16(6)26-22/h7-8H,1-2,9-10H2,3-6H3
• InChIKey: DSOMWQDGYHOEAW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 73.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile (CID 170458751) is 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile?

The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile is C=CCc1c(C)nc(SSc2nc(C)c(CC=C)c(C)c2C#N)c(C#N)c1C.

What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile?

The InChIKey is DSOMWQDGYHOEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S2/c1-7-9-17-13(3)19(11-23)21(25-15(17)5)27-28-22-20(12-24)14(4)18(10-8-2)16(6)26-22/h7-8H,1-2,9-10H2,3-6H3.

What are the key properties of 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile?

2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 406.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 170458751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).