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

IUPAC2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)nc(SSc2nc(C)c(CC=C)c(C)c2C#N)c(C#N)c1C
InChIInChI=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
InChIKeyDSOMWQDGYHOEAW-UHFFFAOYSA-N
MW406.58 g/mol
LogP5.71
Rot. Bonds7

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 Name2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile
PubChem CID170458751
Molecular FormulaC22H22N4S2
Molecular Weight406.58 g/mol
Exact Mass406.13
IUPAC Name2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)disulfanyl]-4,6-dimethyl-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)nc(SSc2nc(C)c(CC=C)c(C)c2C#N)c(C#N)c1C
InChIInChI=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
InChIKeyDSOMWQDGYHOEAW-UHFFFAOYSA-N
XLogP5.71
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).