potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide

C72H136BrKN8 — CID 161080672

IUPACpotassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide
SMILESCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=C=[N-])C#N.N#CC(=C=[N-])C#N.[Br-].[K+]
InChIInChI=1S/2C32H68N.2C4N3.BrH.K/c2*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*5-1-4(2-6)3-7;;/h2*5-32H2,1-4H3;;;1H;/q2*+1;2*-1;;+1/p-1
InChIKeyOSHKEPWETRAMLH-UHFFFAOYSA-M
MW1232.94 g/mol
LogP16.90
Rot. Bonds56

About potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide

potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide (PubChem CID 161080672) has the molecular formula C72H136BrKN8 and a molecular weight of 1232.94 g/mol. Its IUPAC name is potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide.

Molecular Properties

Compound Namepotassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide
PubChem CID161080672
Molecular FormulaC72H136BrKN8
Molecular Weight1232.94 g/mol
Exact Mass1230.97
IUPAC Namepotassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide
SMILESCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=C=[N-])C#N.N#CC(=C=[N-])C#N.[Br-].[K+]
InChIInChI=1S/2C32H68N.2C4N3.BrH.K/c2*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*5-1-4(2-6)3-7;;/h2*5-32H2,1-4H3;;;1H;/q2*+1;2*-1;;+1/p-1
InChIKeyOSHKEPWETRAMLH-UHFFFAOYSA-M
XLogP16.90
TPSA139.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.94
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-cyanoprop-1-enylideneazanide;tetrabutylazanium
CID 139725157
cyanic acid;tetrapentylazanium
CID 88689750
dodecyl(tripentyl)azanium bromide
CID 87778568
bis(tetrahexylazanium) dibromide
CID 172733751
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
heptadecyl-tri(tetradecyl)azanium
CID 87809413
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796

Frequently Asked Questions

What is the IUPAC name of potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide?
The IUPAC name of potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide (CID 161080672) is potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide.
What is the SMILES notation for potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide?
The canonical SMILES for potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide is CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=C=[N-])C#N.N#CC(=C=[N-])C#N.[Br-].[K+].
What is the InChIKey of potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide?
The InChIKey is OSHKEPWETRAMLH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C32H68N.2C4N3.BrH.K/c2*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*5-1-4(2-6)3-7;;/h2*5-32H2,1-4H3;;;1H;/q2*+1;2*-1;;+1/p-1.
What are the key properties of potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide?
potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide has a molecular weight of 1232.94 g/mol, XLogP of 16.90, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;bis(2,2-dicyanoethenylideneazanide);bis(trihexyl(tetradecyl)azanium);bromide is sourced from PubChem (CID 161080672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).