2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C23H27N2O6S2+ — CID 152754531

IUPAC2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1(C)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C23H26N2O6S2/c1-23(2)20-17-19(33(29,30)31)12-13-21(20)25(15-8-16-32(26,27)28)22(23)11-6-7-14-24-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H2,26,27,28,29,30,31)/p+1
InChIKeyZKGSZJOCRVFRNX-UHFFFAOYSA-O
MW491.61 g/mol
LogP3.77
Rot. Bonds9

About 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 152754531) has the molecular formula C23H27N2O6S2+ and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID152754531
Molecular FormulaC23H27N2O6S2+
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1(C)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C23H26N2O6S2/c1-23(2)20-17-19(33(29,30)31)12-13-21(20)25(15-8-16-32(26,27)28)22(23)11-6-7-14-24-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H2,26,27,28,29,30,31)/p+1
InChIKeyZKGSZJOCRVFRNX-UHFFFAOYSA-O
XLogP3.77
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
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
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
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-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;sulfur trioxide
CID 159139541
2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 90718606
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
2-[(E)-2-anilinoethenyl]-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59238051
sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
CID 173050449
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 171764966
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 152754531) is 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC1(C)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is ZKGSZJOCRVFRNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O6S2/c1-23(2)20-17-19(33(29,30)31)12-13-21(20)25(15-8-16-32(26,27)28)22(23)11-6-7-14-24-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H2,26,27,28,29,30,31)/p+1.
What are the key properties of 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 491.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 152754531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).