sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid

C28H22N6NaO10S2+ — CID 135510110

IUPACsodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/Nc1ccc(/C=C/c2ccc(/N=N/Nc3ccccc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C28H22N6O10S2.Na/c35-27(36)21-5-1-3-7-23(21)31-33-29-19-13-11-17(25(15-19)45(39,40)41)9-10-18-12-14-20(16-26(18)46(42,43)44)30-34-32-24-8-4-2-6-22(24)28(37)38;/h1-16H,(H,29,31)(H,30,32)(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b10-9+;
InChIKeyLMHALHCGXPDZDO-RRABGKBLSA-N
MW689.64 g/mol
LogP2.97
Rot. Bonds12

About sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid

sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid (PubChem CID 135510110) has the molecular formula C28H22N6NaO10S2+ and a molecular weight of 689.64 g/mol. Its IUPAC name is sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid.

Molecular Properties

Compound Namesodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid
PubChem CID135510110
Molecular FormulaC28H22N6NaO10S2+
Molecular Weight689.64 g/mol
Exact Mass689.07
IUPAC Namesodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/Nc1ccc(/C=C/c2ccc(/N=N/Nc3ccccc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C28H22N6O10S2.Na/c35-27(36)21-5-1-3-7-23(21)31-33-29-19-13-11-17(25(15-19)45(39,40)41)9-10-18-12-14-20(16-26(18)46(42,43)44)30-34-32-24-8-4-2-6-22(24)28(37)38;/h1-16H,(H,29,31)(H,30,32)(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b10-9+;
InChIKeyLMHALHCGXPDZDO-RRABGKBLSA-N
XLogP2.97
TPSA256.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron
CID 131954743
sodium 2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 171376952
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170844443
4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
CID 146651558
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6474414
5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 123942651

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid?
The IUPAC name of sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid (CID 135510110) is sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid.
What is the SMILES notation for sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid?
The canonical SMILES for sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid is O=C(O)c1ccccc1/N=N/Nc1ccc(/C=C/c2ccc(/N=N/Nc3ccccc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid?
The InChIKey is LMHALHCGXPDZDO-RRABGKBLSA-N. The full InChI is InChI=1S/C28H22N6O10S2.Na/c35-27(36)21-5-1-3-7-23(21)31-33-29-19-13-11-17(25(15-19)45(39,40)41)9-10-18-12-14-20(16-26(18)46(42,43)44)30-34-32-24-8-4-2-6-22(24)28(37)38;/h1-16H,(H,29,31)(H,30,32)(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b10-9+;.
What are the key properties of sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid?
sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid has a molecular weight of 689.64 g/mol, XLogP of 2.97, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[4-[(E)-2-[4-[2-(2-carboxyphenyl)iminohydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminohydrazinyl]benzoic acid is sourced from PubChem (CID 135510110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).