sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid

C24H26NNaO6S2 — CID 59894138

IUPACsodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOO[O-])cc21.[Na+]
InChIInChI=1S/C24H27NO6S2.Na/c1-24(2)22(12-6-7-15-25-18-9-4-3-5-10-18)20(11-8-16-33(27,28)29)21-14-13-19(17-23(21)24)32-31-30-26;/h3-7,9-10,12-15,17,25-26H,8,11,16H2,1-2H3,(H,27,28,29);/q;+1/p-1/b12-6+,15-7+;
InChIKeyZNKBMVDJWFJUDY-DIFVGCTESA-M
MW511.60 g/mol
LogP1.82
Rot. Bonds11

About sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid

sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid (PubChem CID 59894138) has the molecular formula C24H26NNaO6S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid
PubChem CID59894138
Molecular FormulaC24H26NNaO6S2
Molecular Weight511.60 g/mol
Exact Mass511.11
IUPAC Namesodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOO[O-])cc21.[Na+]
InChIInChI=1S/C24H27NO6S2.Na/c1-24(2)22(12-6-7-15-25-18-9-4-3-5-10-18)20(11-8-16-33(27,28)29)21-14-13-19(17-23(21)24)32-31-30-26;/h3-7,9-10,12-15,17,25-26H,8,11,16H2,1-2H3,(H,27,28,29);/q;+1/p-1/b12-6+,15-7+;
InChIKeyZNKBMVDJWFJUDY-DIFVGCTESA-M
XLogP1.82
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)inden-1-yl]propane-1-sulfonic acid
CID 58637842
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
4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid
CID 88553596
3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 89118528
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 173050473
2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 90718606
6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
CID 89016821
sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
CID 173115190
3-[4-[(1E,3E)-4-anilinobuta-1,3-dienyl]-2-(3,3-dimethylbutylimino)chromen-7-yl]propane-1-sulfonic acid
CID 160565163
sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
CID 173050449
3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid
CID 173115695

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid?
The IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid (CID 59894138) is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid?
The canonical SMILES for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C=C/Nc2ccccc2)=C(CCCS(=O)(=O)O)c2ccc(SOO[O-])cc21.[Na+].
What is the InChIKey of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid?
The InChIKey is ZNKBMVDJWFJUDY-DIFVGCTESA-M. The full InChI is InChI=1S/C24H27NO6S2.Na/c1-24(2)22(12-6-7-15-25-18-9-4-3-5-10-18)20(11-8-16-33(27,28)29)21-14-13-19(17-23(21)24)32-31-30-26;/h3-7,9-10,12-15,17,25-26H,8,11,16H2,1-2H3,(H,27,28,29);/q;+1/p-1/b12-6+,15-7+;.
What are the key properties of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid?
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid has a molecular weight of 511.60 g/mol, XLogP of 1.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-oxidoperoxysulfanylinden-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59894138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).