bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium

C51H58N9+ — CID 23044781

IUPACbis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C27H50N.2C12H4N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1-4H/q+1;;
InChIKeyHMPREVDHMLJTBZ-UHFFFAOYSA-N
MW797.09 g/mol
LogP8.96
Rot. Bonds21

About bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium

bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium (PubChem CID 23044781) has the molecular formula C51H58N9+ and a molecular weight of 797.09 g/mol. Its IUPAC name is bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium.

Molecular Properties

Compound Namebis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
PubChem CID23044781
Molecular FormulaC51H58N9+
Molecular Weight797.09 g/mol
Exact Mass796.48
IUPAC Namebis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C27H50N.2C12H4N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1-4H/q+1;;
InChIKeyHMPREVDHMLJTBZ-UHFFFAOYSA-N
XLogP8.96
TPSA194.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-hexadecylpyridin-1-ium cyanide
CID 19373766
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium?
The IUPAC name of bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium (CID 23044781) is bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium.
What is the SMILES notation for bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium?
The canonical SMILES for bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium?
The InChIKey is HMPREVDHMLJTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.2C12H4N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1-4H/q+1;;.
What are the key properties of bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium?
bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium has a molecular weight of 797.09 g/mol, XLogP of 8.96, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium is sourced from PubChem (CID 23044781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).