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

C29H20N6O10S3 — CID 135962539

IUPAC3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cc5ccccc5cn4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-13-20-17(10-26(22)48(39,40)41)9-25(47-45-43-38)28(29(20)36)35-33-23-7-8-24(21-12-18(46-44-42-37)5-6-19(21)23)32-34-27-11-15-3-1-2-4-16(15)14-31-27/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+
InChIKeyZRBYYLZNYYEFPO-XUXOKTBYSA-N
MW708.71 g/mol
LogP8.76
Rot. Bonds11

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

3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962539) has the molecular formula C29H20N6O10S3 and a molecular weight of 708.71 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135962539
Molecular FormulaC29H20N6O10S3
Molecular Weight708.71 g/mol
Exact Mass708.04
IUPAC Name3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cc5ccccc5cn4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-22-13-20-17(10-26(22)48(39,40)41)9-25(47-45-43-38)28(29(20)36)35-33-23-7-8-24(21-12-18(46-44-42-37)5-6-19(21)23)32-34-27-11-15-3-1-2-4-16(15)14-31-27/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+
InChIKeyZRBYYLZNYYEFPO-XUXOKTBYSA-N
XLogP8.76
TPSA240.33 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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

2-Naphthalenesulfonic acid, 6-hydroxy-5-(2-pyridinylazo)-
CID 136026393
4-hydroxy-7-[[5-hydroxy-6-[(E)-3-quinolylazo]-7-sulfo-2-naphthyl]carbamoylamino]-3-[(E)-3-quinolylazo]naphthalene-2-sulfonic acid
CID 482997
5-Amino-4-hydroxy-3-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 232655
2-Naphthalenesulfonamide, 5-hydroxy-6-[2-(2-pyridinyl)diazenyl]-
CID 136665583
2(2-Pyridylazo) chromotropic acid
CID 135673455
4,5-Dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135710998
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
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
3-Amino-5-hydroxy-6-[[7-sulfo-4-[[8-(trioxidanylsulfanyl)quinolin-3-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962514
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962539) is 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cc5ccccc5cn4)c4cc(SOOO)ccc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is ZRBYYLZNYYEFPO-XUXOKTBYSA-N. The full InChI is InChI=1S/C29H20N6O10S3/c30-22-13-20-17(10-26(22)48(39,40)41)9-25(47-45-43-38)28(29(20)36)35-33-23-7-8-24(21-12-18(46-44-42-37)5-6-19(21)23)32-34-27-11-15-3-1-2-4-16(15)14-31-27/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 708.71 g/mol, XLogP of 8.76, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).