5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid

C20H20N4O8S2 — CID 136917521

IUPAC5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCN(C(C)=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1S(=O)(=O)O
InChIInChI=1S/C20H20N4O8S2/c1-3-24(11(2)25)16-7-5-13(9-18(16)34(30,31)32)22-23-20-15(21)6-4-12-8-14(33(27,28)29)10-17(26)19(12)20/h4-10,26H,3,21H2,1-2H3,(H,27,28,29)(H,30,31,32)/b23-22+
InChIKeyVGYFOYQEFSJYGY-GHVJWSGMSA-N
MW508.53 g/mol
LogP3.41
Rot. Bonds6

About 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid

5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136917521) has the molecular formula C20H20N4O8S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID136917521
Molecular FormulaC20H20N4O8S2
Molecular Weight508.53 g/mol
Exact Mass508.07
IUPAC Name5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCN(C(C)=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1S(=O)(=O)O
InChIInChI=1S/C20H20N4O8S2/c1-3-24(11(2)25)16-7-5-13(9-18(16)34(30,31)32)22-23-20-15(21)6-4-12-8-14(33(27,28)29)10-17(26)19(12)20/h4-10,26H,3,21H2,1-2H3,(H,27,28,29)(H,30,31,32)/b23-22+
InChIKeyVGYFOYQEFSJYGY-GHVJWSGMSA-N
XLogP3.41
TPSA200.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170853974
CID 170853974
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377
CID 170846621
CID 170846621
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988070
CID 137235002
CID 137235002
6-amino-4-hydroxy-5-[[2-sulfo-4-[(2-sulfobenzoyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135573290
6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 144979852
CID 156592425
CID 156592425
CID 137221871
CID 137221871

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid (CID 136917521) is 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid is CCN(C(C)=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1S(=O)(=O)O.
What is the InChIKey of 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is VGYFOYQEFSJYGY-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H20N4O8S2/c1-3-24(11(2)25)16-7-5-13(9-18(16)34(30,31)32)22-23-20-15(21)6-4-12-8-14(33(27,28)29)10-17(26)19(12)20/h4-10,26H,3,21H2,1-2H3,(H,27,28,29)(H,30,31,32)/b23-22+.
What are the key properties of 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid?
5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 508.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136917521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).