2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

C25H27N2O9S3+ — CID 171764966

IUPAC2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
SMILESCC1(CS(=O)(=O)O)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C25H26N2O9S3/c1-25(17-38(31,32)33)23(12-13-26-19-6-3-2-4-7-19)27(14-5-15-37(28,29)30)22-11-9-18-8-10-20(39(34,35)36)16-21(18)24(22)25/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyUFPSYSMGGMKBNG-UHFFFAOYSA-O
MW595.70 g/mol
LogP3.23
Rot. Bonds10

About 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 171764966) has the molecular formula C25H27N2O9S3+ and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
PubChem CID171764966
Molecular FormulaC25H27N2O9S3+
Molecular Weight595.70 g/mol
Exact Mass595.09
IUPAC Name2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
SMILESCC1(CS(=O)(=O)O)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C25H26N2O9S3/c1-25(17-38(31,32)33)23(12-13-26-19-6-3-2-4-7-19)27(14-5-15-37(28,29)30)22-11-9-18-8-10-20(39(34,35)36)16-21(18)24(22)25/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyUFPSYSMGGMKBNG-UHFFFAOYSA-O
XLogP3.23
TPSA178.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
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-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
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-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
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-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
(2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid
CID 175629894

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The IUPAC name of 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (CID 171764966) is 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The canonical SMILES for 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is CC1(CS(=O)(=O)O)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc3ccc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
The InChIKey is UFPSYSMGGMKBNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O9S3/c1-25(17-38(31,32)33)23(12-13-26-19-6-3-2-4-7-19)27(14-5-15-37(28,29)30)22-11-9-18-8-10-20(39(34,35)36)16-21(18)24(22)25/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,28,29,30,31,32,33,34,35,36)/p+1.
What are the key properties of 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?
2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 595.70 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 171764966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).