lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol

C39H37LiN7NaO16S4 — CID 135853629

About lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol

lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol (PubChem CID 135853629) has the molecular formula C39H37LiN7NaO16S4 and a molecular weight of 1017.96 g/mol. Its IUPAC name is lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol.

Molecular Properties

• Compound Name: lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol
• PubChem CID: 135853629
• Molecular Formula: C39H37LiN7NaO16S4
• Molecular Weight: 1017.96 g/mol
• Exact Mass: 1017.12
• IUPAC Name: lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol
• SMILES: CN(CCO)CCO.Nc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6ccc(N)cc6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c2c1.[Li+].[Na+]
• InChI: InChI=1S/C34H26N6O14S4.C5H13NO2.Li.Na/c35-21-7-3-19-11-29(57(49,50)51)31(33(41)25(19)13-21)39-37-23-9-5-17(27(15-23)55(43,44)45)1-2-18-6-10-24(16-28(18)56(46,47)48)38-40-32-30(58(52,53)54)12-20-4-8-22(36)14-26(20)34(32)42;1-6(2-4-7)3-5-8;;/h1-16,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);7-8H,2-5H2,1H3;;/q;;2*+1/p-2/b2-1+,39-37+,40-38+
• InChIKey: IDXFLHAYRHFKIW-VRTKCJBSSA-L
• XLogP: -1.22
• TPSA: 408.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.96
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol?

The IUPAC name of lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol (CID 135853629) is lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol.

What is the SMILES notation for lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol?

The canonical SMILES for lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol is CN(CCO)CCO.Nc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6ccc(N)cc6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c2c1.[Li+].[Na+].

What is the InChIKey of lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol?

The InChIKey is IDXFLHAYRHFKIW-VRTKCJBSSA-L. The full InChI is InChI=1S/C34H26N6O14S4.C5H13NO2.Li.Na/c35-21-7-3-19-11-29(57(49,50)51)31(33(41)25(19)13-21)39-37-23-9-5-17(27(15-23)55(43,44)45)1-2-18-6-10-24(16-28(18)56(46,47)48)38-40-32-30(58(52,53)54)12-20-4-8-22(36)14-26(20)34(32)42;1-6(2-4-7)3-5-8;;/h1-16,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);7-8H,2-5H2,1H3;;/q;;2*+1/p-2/b2-1+,39-37+,40-38+;;;.

What are the key properties of lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol?

lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol has a molecular weight of 1017.96 g/mol, XLogP of -1.22, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol is sourced from PubChem (CID 135853629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).