2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

C22H25N2O5S+ — CID 123283424

IUPAC2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2cccc(C(=O)O)c21
InChIInChI=1S/C22H24N2O5S/c1-22(2)19(12-13-23-16-8-4-3-5-9-16)24(14-7-15-30(27,28)29)18-11-6-10-17(20(18)22)21(25)26/h3-6,8-13H,7,14-15H2,1-2H3,(H2,25,26,27,28,29)/p+1
InChIKeyMURQQJQIZXQKQR-UHFFFAOYSA-O
MW429.52 g/mol
LogP3.66
Rot. Bonds8

About 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (PubChem CID 123283424) has the molecular formula C22H25N2O5S+ and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
PubChem CID123283424
Molecular FormulaC22H25N2O5S+
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2cccc(C(=O)O)c21
InChIInChI=1S/C22H24N2O5S/c1-22(2)19(12-13-23-16-8-4-3-5-9-16)24(14-7-15-30(27,28)29)18-11-6-10-17(20(18)22)21(25)26/h3-6,8-13H,7,14-15H2,1-2H3,(H2,25,26,27,28,29)/p+1
InChIKeyMURQQJQIZXQKQR-UHFFFAOYSA-O
XLogP3.66
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 171764966
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
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
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-[(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
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
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-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 163956746

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The IUPAC name of 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (CID 123283424) is 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.
What is the SMILES notation for 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The canonical SMILES for 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is CC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2cccc(C(=O)O)c21.
What is the InChIKey of 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
The InChIKey is MURQQJQIZXQKQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O5S/c1-22(2)19(12-13-23-16-8-4-3-5-9-16)24(14-7-15-30(27,28)29)18-11-6-10-17(20(18)22)21(25)26/h3-6,8-13H,7,14-15H2,1-2H3,(H2,25,26,27,28,29)/p+1.
What are the key properties of 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is sourced from PubChem (CID 123283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).