(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid

C20H15N3O13S3 — CID 136771305

IUPAC(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C20H15N3O13S3/c24-16(5-6-17(25)26)21-13-9-11(37(28,29)30)7-10-8-15(39(34,35)36)19(20(27)18(10)13)23-22-12-3-1-2-4-14(12)38(31,32)33/h1-9,27H,(H,21,24)(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)/b6-5+,23-22+
InChIKeyWYAXXLLHODPWEM-KSAZOEPLSA-N
MW601.55 g/mol
LogP2.28
Rot. Bonds8

About (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 136771305) has the molecular formula C20H15N3O13S3 and a molecular weight of 601.55 g/mol. Its IUPAC name is (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
PubChem CID136771305
Molecular FormulaC20H15N3O13S3
Molecular Weight601.55 g/mol
Exact Mass600.98
IUPAC Name(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C20H15N3O13S3/c24-16(5-6-17(25)26)21-13-9-11(37(28,29)30)7-10-8-15(39(34,35)36)19(20(27)18(10)13)23-22-12-3-1-2-4-14(12)38(31,32)33/h1-9,27H,(H,21,24)(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)/b6-5+,23-22+
InChIKeyWYAXXLLHODPWEM-KSAZOEPLSA-N
XLogP2.28
TPSA274.46 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 165367348
3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135753287
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135755774
4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136835097
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid (CID 136771305) is (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12.
What is the InChIKey of (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WYAXXLLHODPWEM-KSAZOEPLSA-N. The full InChI is InChI=1S/C20H15N3O13S3/c24-16(5-6-17(25)26)21-13-9-11(37(28,29)30)7-10-8-15(39(34,35)36)19(20(27)18(10)13)23-22-12-3-1-2-4-14(12)38(31,32)33/h1-9,27H,(H,21,24)(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)/b6-5+,23-22+.
What are the key properties of (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 601.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 136771305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).