sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H26N2NaO10S2+ — CID 54611291

IUPACsodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3ccc4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2ccccc2c1O.[Na+]
InChIInChI=1S/C36H26N2O10S2.Na/c39-33-27-7-3-1-5-21(27)13-17-29(33)35(41)37-25-15-11-23(31(19-25)49(43,44)45)9-10-24-12-16-26(20-32(24)50(46,47)48)38-36(42)30-18-14-22-6-2-4-8-28(22)34(30)40;/h1-20,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48);/q;+1/b10-9-;
InChIKeyKFCZCTJGRANJCU-KVVVOXFISA-N
MW733.73 g/mol
LogP3.58
Rot. Bonds8

About sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54611291) has the molecular formula C36H26N2NaO10S2+ and a molecular weight of 733.73 g/mol. Its IUPAC name is sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54611291
Molecular FormulaC36H26N2NaO10S2+
Molecular Weight733.73 g/mol
Exact Mass733.09
IUPAC Namesodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3ccc4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2ccccc2c1O.[Na+]
InChIInChI=1S/C36H26N2O10S2.Na/c39-33-27-7-3-1-5-21(27)13-17-29(33)35(41)37-25-15-11-23(31(19-25)49(43,44)45)9-10-24-12-16-26(20-32(24)50(46,47)48)38-36(42)30-18-14-22-6-2-4-8-28(22)34(30)40;/h1-20,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48);/q;+1/b10-9-;
InChIKeyKFCZCTJGRANJCU-KVVVOXFISA-N
XLogP3.58
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.73
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
CID 5468227
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
1-hydroxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 59136445
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872
N-(anthracen-9-ylmethylideneamino)-1-hydroxynaphthalene-2-carboxamide
CID 3995979
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
ethane;N-(4-ethoxyphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 143289888
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54611291) is sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3ccc4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2ccccc2c1O.[Na+].
What is the InChIKey of sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is KFCZCTJGRANJCU-KVVVOXFISA-N. The full InChI is InChI=1S/C36H26N2O10S2.Na/c39-33-27-7-3-1-5-21(27)13-17-29(33)35(41)37-25-15-11-23(31(19-25)49(43,44)45)9-10-24-12-16-26(20-32(24)50(46,47)48)38-36(42)30-18-14-22-6-2-4-8-28(22)34(30)40;/h1-20,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48);/q;+1/b10-9-;.
What are the key properties of sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 733.73 g/mol, XLogP of 3.58, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54611291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).