2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium

C22H26N5O+ — CID 102327085

IUPAC2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C22H26N5O/c1-22(2)20(19(15-25)21(28-22)17(13-23)14-24)16-7-9-18(10-8-16)26(3)11-12-27(4,5)6/h7-10H,11-12H2,1-6H3/q+1
InChIKeyFJBJJFBJEGXDHT-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium

2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium (PubChem CID 102327085) has the molecular formula C22H26N5O+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium
PubChem CID102327085
Molecular FormulaC22H26N5O+
Molecular Weight376.48 g/mol
Exact Mass376.21
IUPAC Name2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C22H26N5O/c1-22(2)20(19(15-25)21(28-22)17(13-23)14-24)16-7-9-18(10-8-16)26(3)11-12-27(4,5)6/h7-10H,11-12H2,1-6H3/q+1
InChIKeyFJBJJFBJEGXDHT-UHFFFAOYSA-N
XLogP3.22
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-[4-[4-(dimethylamino)phenyl]phenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423660
2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 86638786
3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
CID 102327082
2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile
CID 86638789
2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile
CID 87839615
2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423665
4-cyano-5-(dicyanomethylidene)-3-[4-(diethylamino)phenyl]-2-methyl-2-(methylsulfanylsulfonyloxymethyl)furan
CID 91385264
2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 163993090
2-(4-amino-N-methylanilino)ethyl-trimethylazanium
CID 23132182
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium (CID 102327085) is 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium is CN(CC[N+](C)(C)C)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1.
What is the InChIKey of 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium?
The InChIKey is FJBJJFBJEGXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O/c1-22(2)20(19(15-25)21(28-22)17(13-23)14-24)16-7-9-18(10-8-16)26(3)11-12-27(4,5)6/h7-10H,11-12H2,1-6H3/q+1.
What are the key properties of 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium?
2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium has a molecular weight of 376.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium is sourced from PubChem (CID 102327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).