3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid

C30H40N4O4S — CID 102327082

IUPAC3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
SMILESCCCCCCCCCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C30H40N4O4S/c1-4-5-6-7-8-9-10-11-12-18-34(19-13-20-39(35,36)37)26-16-14-24(15-17-26)28-27(23-33)29(25(21-31)22-32)38-30(28,2)3/h14-17H,4-13,18-20H2,1-3H3,(H,35,36,37)
InChIKeyLFMNKIVRZFJNOU-UHFFFAOYSA-N
MW552.74 g/mol
LogP6.69
Rot. Bonds16

About 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid

3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid (PubChem CID 102327082) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
PubChem CID102327082
Molecular FormulaC30H40N4O4S
Molecular Weight552.74 g/mol
Exact Mass552.28
IUPAC Name3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
SMILESCCCCCCCCCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C30H40N4O4S/c1-4-5-6-7-8-9-10-11-12-18-34(19-13-20-39(35,36)37)26-16-14-24(15-17-26)28-27(23-33)29(25(21-31)22-32)38-30(28,2)3/h14-17H,4-13,18-20H2,1-3H3,(H,35,36,37)
InChIKeyLFMNKIVRZFJNOU-UHFFFAOYSA-N
XLogP6.69
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-methylanilino]ethyl-trimethylazanium
CID 102327085
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-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080
2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 86638786
4-cyano-5-(dicyanomethylidene)-3-[4-(diethylamino)phenyl]-2-methyl-2-(methylsulfanylsulfonyloxymethyl)furan
CID 91385264
2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 170850503
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid (CID 102327082) is 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid is CCCCCCCCCCCN(CCCS(=O)(=O)O)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1.
What is the InChIKey of 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid?
The InChIKey is LFMNKIVRZFJNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-4-5-6-7-8-9-10-11-12-18-34(19-13-20-39(35,36)37)26-16-14-24(15-17-26)28-27(23-33)29(25(21-31)22-32)38-30(28,2)3/h14-17H,4-13,18-20H2,1-3H3,(H,35,36,37).
What are the key properties of 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid?
3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid has a molecular weight of 552.74 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid is sourced from PubChem (CID 102327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).