2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile

C19H27N3 — CID 16737638

IUPAC2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCC(C)CC(C)(C)C
InChIInChI=1S/C19H27N3/c1-14(11-19(4,5)6)7-8-22-15(2)9-17(10-16(22)3)18(12-20)13-21/h9-10,14H,7-8,11H2,1-6H3
InChIKeyHBDGMKMUKMYMRK-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.92
Rot. Bonds4

About 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile

2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile (PubChem CID 16737638) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile
PubChem CID16737638
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCC(C)CC(C)(C)C
InChIInChI=1S/C19H27N3/c1-14(11-19(4,5)6)7-8-22-15(2)9-17(10-16(22)3)18(12-20)13-21/h9-10,14H,7-8,11H2,1-6H3
InChIKeyHBDGMKMUKMYMRK-UHFFFAOYSA-N
XLogP4.92
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-Dimethyl-1-(3-methylbutyl)pyridin-4-ylidene]propanedinitrile
CID 2307984
2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 4076033
2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5199378
2-(2,6-Dimethyl-1-pentylpyridin-4-ylidene)propanedinitrile
CID 2307977
2-{3-[2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenylidene} malononitrile
CID 129826367
(2Z)-2-[3-[2-fluoroethyl(2,2,3,3,4,4,4-heptafluorobutyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878798
(2Z)-2-[3-[bis(2-fluoroethyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878801
[5,5-Dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 21516726
2-{3-[(e)-2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenyliden} malononitrile
CID 90123258
2-[1-(2-Ethylpentyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 4444125
2-[7-(Dihexylamino)-2,3,4,4a,5,6-hexahydronaphthalen-2-ylidene]propanedinitrile
CID 9886146
2-[3-(2-Ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 15918514

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile (CID 16737638) is 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CCC(C)CC(C)(C)C.
What is the InChIKey of 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile?
The InChIKey is HBDGMKMUKMYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-14(11-19(4,5)6)7-8-22-15(2)9-17(10-16(22)3)18(12-20)13-21/h9-10,14H,7-8,11H2,1-6H3.
What are the key properties of 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile?
2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile has a molecular weight of 297.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-1-(3,5,5-trimethylhexyl)-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 16737638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).