1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide

C14H16N4 — CID 121235735

IUPAC1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide
SMILESCCCC[n+]1ccc(C)cc1.N#CC(=C=[N-])C#N
InChIInChI=1S/C10H16N.C4N3/c1-3-4-7-11-8-5-10(2)6-9-11;5-1-4(2-6)3-7/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKeyPZMMDZJTQQXDEO-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.28
Rot. Bonds3

About 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide

1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide (PubChem CID 121235735) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide.

Molecular Properties

Compound Name1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide
PubChem CID121235735
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide
SMILESCCCC[n+]1ccc(C)cc1.N#CC(=C=[N-])C#N
InChIInChI=1S/C10H16N.C4N3/c1-3-4-7-11-8-5-10(2)6-9-11;5-1-4(2-6)3-7/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKeyPZMMDZJTQQXDEO-UHFFFAOYSA-N
XLogP2.28
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
[2-cyano-2-(4-methylpyridin-1-ium-1-yl)ethenylidene]azanide
CID 3496035
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
4-methyl-1-propylpyridin-1-ium cyanide
CID 171571346
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide?
The IUPAC name of 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide (CID 121235735) is 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide.
What is the SMILES notation for 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide?
The canonical SMILES for 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide is CCCC[n+]1ccc(C)cc1.N#CC(=C=[N-])C#N.
What is the InChIKey of 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide?
The InChIKey is PZMMDZJTQQXDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C4N3/c1-3-4-7-11-8-5-10(2)6-9-11;5-1-4(2-6)3-7/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide?
1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide has a molecular weight of 240.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylpyridin-1-ium;2,2-dicyanoethenylideneazanide is sourced from PubChem (CID 121235735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).