5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate

C20H16N4O9S2-2 — CID 5181158

IUPAC5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1
InChIInChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/p-2/b24-23+
InChIKeyZWESMPYRPRGBPS-WCWDXBQESA-L
MW520.50 g/mol
LogP2.69
Rot. Bonds6

About 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate

5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate (PubChem CID 5181158) has the molecular formula C20H16N4O9S2-2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Name5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
PubChem CID5181158
Molecular FormulaC20H16N4O9S2-2
Molecular Weight520.50 g/mol
Exact Mass520.04
IUPAC Name5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1
InChIInChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/p-2/b24-23+
InChIKeyZWESMPYRPRGBPS-WCWDXBQESA-L
XLogP2.69
TPSA217.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135755609
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
CID 136897509
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 137265793
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 135517467
6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171319022
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
CID 173058194
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate (CID 5181158) is 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1.
What is the InChIKey of 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is ZWESMPYRPRGBPS-WCWDXBQESA-L. The full InChI is InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/p-2/b24-23+.
What are the key properties of 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 520.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 5181158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).