6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate

C22H15N5O7S2-2 — CID 135831324

IUPAC6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILESNc1ccc2c(S(=O)(=O)[O-])cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c2c1
InChIInChI=1S/C22H17N5O7S2/c23-13-1-10-18-19(11-13)22(28)20(12-21(18)36(32,33)34)27-26-15-4-2-14(3-5-15)24-25-16-6-8-17(9-7-16)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/p-2/b25-24+,27-26+
InChIKeyIYDMTTVTKOJURO-JQRDNDPDSA-L
MW525.52 g/mol
LogP4.77
Rot. Bonds6

About 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate

6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 135831324) has the molecular formula C22H15N5O7S2-2 and a molecular weight of 525.52 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Name6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
PubChem CID135831324
Molecular FormulaC22H15N5O7S2-2
Molecular Weight525.52 g/mol
Exact Mass525.04
IUPAC Name6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILESNc1ccc2c(S(=O)(=O)[O-])cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c2c1
InChIInChI=1S/C22H17N5O7S2/c23-13-1-10-18-19(11-13)22(28)20(12-21(18)36(32,33)34)27-26-15-4-2-14(3-5-15)24-25-16-6-8-17(9-7-16)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/p-2/b25-24+,27-26+
InChIKeyIYDMTTVTKOJURO-JQRDNDPDSA-L
XLogP4.77
TPSA210.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
7-amino-2-[(4-aminophenyl)diazenyl]naphthalen-1-ol
CID 175748913
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (CID 135831324) is 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is Nc1ccc2c(S(=O)(=O)[O-])cc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(O)c2c1.
What is the InChIKey of 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is IYDMTTVTKOJURO-JQRDNDPDSA-L. The full InChI is InChI=1S/C22H17N5O7S2/c23-13-1-10-18-19(11-13)22(28)20(12-21(18)36(32,33)34)27-26-15-4-2-14(3-5-15)24-25-16-6-8-17(9-7-16)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/p-2/b25-24+,27-26+.
What are the key properties of 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 525.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135831324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).