sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride

C22H28N2NaO6S2+ — CID 173050449

IUPACsodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
SMILESCC[N+]1=C(C=CNc2ccccc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[H-].[Na+]
InChIInChI=1S/C22H26N2O6S2.Na.H/c1-3-24-20-11-10-18(32(28,29)30)16-19(20)22(2,13-7-15-31(25,26)27)21(24)12-14-23-17-8-5-4-6-9-17;;/h4-6,8-12,14,16H,3,7,13,15H2,1-2H3,(H2,25,26,27,28,29,30);;/q;+1;-1/p+1
InChIKeyNAFMBUUFALRKPN-UHFFFAOYSA-O
MW503.60 g/mol
LogP0.72
Rot. Bonds9

About sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride

sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride (PubChem CID 173050449) has the molecular formula C22H28N2NaO6S2+ and a molecular weight of 503.60 g/mol. Its IUPAC name is sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
PubChem CID173050449
Molecular FormulaC22H28N2NaO6S2+
Molecular Weight503.60 g/mol
Exact Mass503.13
IUPAC Namesodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
SMILESCC[N+]1=C(C=CNc2ccccc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[H-].[Na+]
InChIInChI=1S/C22H26N2O6S2.Na.H/c1-3-24-20-11-10-18(32(28,29)30)16-19(20)22(2,13-7-15-31(25,26)27)21(24)12-14-23-17-8-5-4-6-9-17;;/h4-6,8-12,14,16H,3,7,13,15H2,1-2H3,(H2,25,26,27,28,29,30);;/q;+1;-1/p+1
InChIKeyNAFMBUUFALRKPN-UHFFFAOYSA-O
XLogP0.72
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(E)-2-anilinoethenyl]-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59238051
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90867089
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)-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
CID 87293189
CID 87293189
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 89118528
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride?
The IUPAC name of sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride (CID 173050449) is sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride.
What is the SMILES notation for sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride?
The canonical SMILES for sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride is CC[N+]1=C(C=CNc2ccccc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[H-].[Na+].
What is the InChIKey of sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride?
The InChIKey is NAFMBUUFALRKPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O6S2.Na.H/c1-3-24-20-11-10-18(32(28,29)30)16-19(20)22(2,13-7-15-31(25,26)27)21(24)12-14-23-17-8-5-4-6-9-17;;/h4-6,8-12,14,16H,3,7,13,15H2,1-2H3,(H2,25,26,27,28,29,30);;/q;+1;-1/p+1.
What are the key properties of sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride?
sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride has a molecular weight of 503.60 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride is sourced from PubChem (CID 173050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).