4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C17H16N4O8S2 — CID 135612229

IUPAC4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(N)ccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C17H16N4O8S2/c1-27-13-6-9(18)2-3-12(13)20-21-16-14(30-29-28-23)5-8-4-10(31(24,25)26)7-11(19)15(8)17(16)22/h2-7,22-23H,18-19H2,1H3,(H,24,25,26)/b21-20+
InChIKeyNOTFVSLMMBHWDD-QZQOTICOSA-N
MW468.47 g/mol
LogP3.81
Rot. Bonds7

About 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135612229) has the molecular formula C17H16N4O8S2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135612229
Molecular FormulaC17H16N4O8S2
Molecular Weight468.47 g/mol
Exact Mass468.04
IUPAC Name4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(N)ccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C17H16N4O8S2/c1-27-13-6-9(18)2-3-12(13)20-21-16-14(30-29-28-23)5-8-4-10(31(24,25)26)7-11(19)15(8)17(16)22/h2-7,22-23H,18-19H2,1H3,(H,24,25,26)/b21-20+
InChIKeyNOTFVSLMMBHWDD-QZQOTICOSA-N
XLogP3.81
TPSA199.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 53.81
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974901
4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
CID 159227262
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 142193687
3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135812885
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136511089
CID 170844336
CID 170844336
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135612229) is 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc(N)ccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c2c1O.
What is the InChIKey of 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is NOTFVSLMMBHWDD-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16N4O8S2/c1-27-13-6-9(18)2-3-12(13)20-21-16-14(30-29-28-23)5-8-4-10(31(24,25)26)7-11(19)15(8)17(16)22/h2-7,22-23H,18-19H2,1H3,(H,24,25,26)/b21-20+.
What are the key properties of 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 468.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135612229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).