3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate

C21H23N3O5S — CID 177388251

IUPAC3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O5S/c1-21(2)18-15-17(24(25)26)9-10-19(18)23(13-6-14-30(27,28)29)20(21)11-12-22-16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,27,28,29)
InChIKeyFJYMLUOMCMROCF-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.53
Rot. Bonds8

About 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 177388251) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
PubChem CID177388251
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O5S/c1-21(2)18-15-17(24(25)26)9-10-19(18)23(13-6-14-30(27,28)29)20(21)11-12-22-16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,27,28,29)
InChIKeyFJYMLUOMCMROCF-UHFFFAOYSA-N
XLogP3.53
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
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
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
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
4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 71561495
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate (CID 177388251) is 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is FJYMLUOMCMROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-21(2)18-15-17(24(25)26)9-10-19(18)23(13-6-14-30(27,28)29)20(21)11-12-22-16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 429.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177388251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).