3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid

C28H34N2O4S — CID 160565163

IUPAC3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid
SMILESCC(C)(C)CC/N=c1/cc(/C=C/C=C/Nc2ccccc2)c2ccc(CCCS(=O)(=O)O)cc2o1
InChIInChI=1S/C28H34N2O4S/c1-28(2,3)16-18-30-27-21-23(11-7-8-17-29-24-12-5-4-6-13-24)25-15-14-22(20-26(25)34-27)10-9-19-35(31,32)33/h4-8,11-15,17,20-21,29H,9-10,16,18-19H2,1-3H3,(H,31,32,33)/b11-7+,17-8+,30-27-
InChIKeyAZXTUGKLSXDGNN-LVCYHRSSSA-N
MW494.66 g/mol
LogP6.23
Rot. Bonds10

About 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid

3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid (PubChem CID 160565163) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid
PubChem CID160565163
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid
SMILESCC(C)(C)CC/N=c1/cc(/C=C/C=C/Nc2ccccc2)c2ccc(CCCS(=O)(=O)O)cc2o1
InChIInChI=1S/C28H34N2O4S/c1-28(2,3)16-18-30-27-21-23(11-7-8-17-29-24-12-5-4-6-13-24)25-15-14-22(20-26(25)34-27)10-9-19-35(31,32)33/h4-8,11-15,17,20-21,29H,9-10,16,18-19H2,1-3H3,(H,31,32,33)/b11-7+,17-8+,30-27-
InChIKeyAZXTUGKLSXDGNN-LVCYHRSSSA-N
XLogP6.23
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
CID 173115190
3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid
CID 173115695
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid
CID 59894138
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 90718606
4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72528545
sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 173050473
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid
CID 58637842
4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde
CID 88801672
3-(3-benzoylphenyl)propane-1-sulfonic acid
CID 142913640
sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 23586408
3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
CID 87886254

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid (CID 160565163) is 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid is CC(C)(C)CC/N=c1/cc(/C=C/C=C/Nc2ccccc2)c2ccc(CCCS(=O)(=O)O)cc2o1.
What is the InChIKey of 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid?
The InChIKey is AZXTUGKLSXDGNN-LVCYHRSSSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-28(2,3)16-18-30-27-21-23(11-7-8-17-29-24-12-5-4-6-13-24)25-15-14-22(20-26(25)34-27)10-9-19-35(31,32)33/h4-8,11-15,17,20-21,29H,9-10,16,18-19H2,1-3H3,(H,31,32,33)/b11-7+,17-8+,30-27-.
What are the key properties of 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid?
3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid has a molecular weight of 494.66 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid is sourced from PubChem (CID 160565163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).