3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C30H30N3O5S+ — CID 123943027

IUPAC3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C30H29N3O5S/c1-30(2)25-19-21(20-33-28(34)23-11-6-7-12-24(23)29(33)35)13-14-26(25)32(17-8-18-39(36,37)38)27(30)15-16-31-22-9-4-3-5-10-22/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,36,37,38)/p+1
InChIKeyDGHQKBSVIIKVAW-UHFFFAOYSA-O
MW544.65 g/mol
LogP4.76
Rot. Bonds9

About 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 123943027) has the molecular formula C30H30N3O5S+ and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID123943027
Molecular FormulaC30H30N3O5S+
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC Name3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C30H29N3O5S/c1-30(2)25-19-21(20-33-28(34)23-11-6-7-12-24(23)29(33)35)13-14-26(25)32(17-8-18-39(36,37)38)27(30)15-16-31-22-9-4-3-5-10-22/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,36,37,38)/p+1
InChIKeyDGHQKBSVIIKVAW-UHFFFAOYSA-O
XLogP4.76
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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

2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
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-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
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
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
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-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 123943027) is 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CC1(C)C(C=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is DGHQKBSVIIKVAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N3O5S/c1-30(2)25-19-21(20-33-28(34)23-11-6-7-12-24(23)29(33)35)13-14-26(25)32(17-8-18-39(36,37)38)27(30)15-16-31-22-9-4-3-5-10-22/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,36,37,38)/p+1.
What are the key properties of 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 544.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123943027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).