6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

C18H14N4O10S3-2 — CID 171319022

IUPAC6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
SMILESCC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]
InChIInChI=1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)/p-2/b22-21+
InChIKeyRALNLQYPLYWQRT-QURGRASLSA-L
MW542.53 g/mol
LogP1.37
Rot. Bonds6

About 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 171319022) has the molecular formula C18H14N4O10S3-2 and a molecular weight of 542.53 g/mol. Its IUPAC name is 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Name6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
PubChem CID171319022
Molecular FormulaC18H14N4O10S3-2
Molecular Weight542.53 g/mol
Exact Mass541.99
IUPAC Name6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
SMILESCC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]
InChIInChI=1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)/p-2/b22-21+
InChIKeyRALNLQYPLYWQRT-QURGRASLSA-L
XLogP1.37
TPSA248.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
CID 173058194
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate
CID 135593875
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135853963
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
trisodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 136661768
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate (CID 171319022) is 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate is CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].
What is the InChIKey of 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is RALNLQYPLYWQRT-QURGRASLSA-L. The full InChI is InChI=1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)/p-2/b22-21+.
What are the key properties of 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?
6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 542.53 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 171319022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).