3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C39H26N8O13S4 — CID 135962523

IUPAC3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6ncccc6c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C39H26N8O13S4/c40-30-19-27-21(16-37(30)64(56,57)58)15-36(61-60-59-49)38(39(27)48)47-46-35-12-10-33(26-7-5-24(18-29(26)35)63(53,54)55)44-45-34-11-9-32(25-6-4-23(17-28(25)34)62(50,51)52)43-42-22-3-8-31-20(14-22)2-1-13-41-31/h1-19,48-49H,40H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b43-42+,45-44+,47-46+
InChIKeyOYRZJHFRFOIOHZ-AFEXQQQMSA-N
MW942.95 g/mol
LogP10.40
Rot. Bonds12

About 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962523) has the molecular formula C39H26N8O13S4 and a molecular weight of 942.95 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962523
Molecular FormulaC39H26N8O13S4
Molecular Weight942.95 g/mol
Exact Mass942.05
IUPAC Name3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6ncccc6c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C39H26N8O13S4/c40-30-19-27-21(16-37(30)64(56,57)58)15-36(61-60-59-49)38(39(27)48)47-46-35-12-10-33(26-7-5-24(18-29(26)35)63(53,54)55)44-45-34-11-9-32(25-6-4-23(17-28(25)34)62(50,51)52)43-42-22-3-8-31-20(14-22)2-1-13-41-31/h1-19,48-49H,40H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b43-42+,45-44+,47-46+
InChIKeyOYRZJHFRFOIOHZ-AFEXQQQMSA-N
XLogP10.40
TPSA335.10 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.95
LogP ≤ 510.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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

4-hydroxy-7-[[5-hydroxy-6-[(E)-3-quinolylazo]-7-sulfo-2-naphthyl]carbamoylamino]-3-[(E)-3-quinolylazo]naphthalene-2-sulfonic acid
CID 482997
4,5-Dihydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136508499
3-[[4-[[1-[3-(Dimethylamino)propyl]-2-hydroxy-4-methyl-6-oxo-1-pyridin-3-ylpyridin-1-ium-3-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-6-[(2-hydroxy-4,5-dimethyl-6-oxo-1-pyridin-3-yl-3-pyridinyl)diazenyl]naphthalene-2-sulfonic acid
CID 136056728
CID 170853253
CID 170853253
6-Anilino-4-hydroxynaphthalene-2-sulfonic acid;pyridine-3-sulfonic acid
CID 88207768
4-[5-Hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
CID 135722077
4-[5-Hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
CID 135753770
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962486
3-Amino-5-hydroxy-6-[[4-(quinolin-3-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962488
2-[[7-[[2-(2,3-Dihydroxypropoxy)-5-methyl-4-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]ethanesulfonic acid
CID 135962502
3-Amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
CID 135962507
3-Amino-5-hydroxy-6-[[4-(quinolin-6-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962508

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962523) is 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6ncccc6c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is OYRZJHFRFOIOHZ-AFEXQQQMSA-N. The full InChI is InChI=1S/C39H26N8O13S4/c40-30-19-27-21(16-37(30)64(56,57)58)15-36(61-60-59-49)38(39(27)48)47-46-35-12-10-33(26-7-5-24(18-29(26)35)63(53,54)55)44-45-34-11-9-32(25-6-4-23(17-28(25)34)62(50,51)52)43-42-22-3-8-31-20(14-22)2-1-13-41-31/h1-19,48-49H,40H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b43-42+,45-44+,47-46+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 942.95 g/mol, XLogP of 10.40, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-[[4-(quinolin-6-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).