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

C27H28N2O9S3 — CID 159139541

IUPAC3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;sulfur trioxide
SMILESCC1(C)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.O=S(=O)=O
InChIInChI=1S/C27H28N2O6S2.O3S/c1-27(2)25(11-6-7-16-28-21-9-4-3-5-10-21)29(17-8-18-36(30,31)32)24-15-13-20-12-14-22(37(33,34)35)19-23(20)26(24)27;1-4(2)3/h3-7,9-16,19H,8,17-18H2,1-2H3,(H2,30,31,32,33,34,35);
InChIKeyFSLDLHVNEQLAFJ-UHFFFAOYSA-N
MW620.73 g/mol
LogP3.58
Rot. Bonds9

About 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

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 (PubChem CID 159139541) has the molecular formula C27H28N2O9S3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;sulfur trioxide
PubChem CID159139541
Molecular FormulaC27H28N2O9S3
Molecular Weight620.73 g/mol
Exact Mass620.10
IUPAC Name3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;sulfur trioxide
SMILESCC1(C)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.O=S(=O)=O
InChIInChI=1S/C27H28N2O6S2.O3S/c1-27(2)25(11-6-7-16-28-21-9-4-3-5-10-21)29(17-8-18-36(30,31)32)24-15-13-20-12-14-22(37(33,34)35)19-23(20)26(24)27;1-4(2)3/h3-7,9-16,19H,8,17-18H2,1-2H3,(H2,30,31,32,33,34,35);
InChIKeyFSLDLHVNEQLAFJ-UHFFFAOYSA-N
XLogP3.58
TPSA177.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
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)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 90718606
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
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
sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 173050473
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate
CID 58341931
CID 166600377
CID 166600377

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is FSLDLHVNEQLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2.O3S/c1-27(2)25(11-6-7-16-28-21-9-4-3-5-10-21)29(17-8-18-36(30,31)32)24-15-13-20-12-14-22(37(33,34)35)19-23(20)26(24)27;1-4(2)3/h3-7,9-16,19H,8,17-18H2,1-2H3,(H2,30,31,32,33,34,35);.
What are the key properties of 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?
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 has a molecular weight of 620.73 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159139541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).