3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid

C29H20N6O10S3 — CID 135962486

IUPAC3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(SOOO)cccc5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-21-14-20-16(13-26(21)48(39,40)41)12-25(47-45-43-38)28(29(20)36)35-33-22-8-9-23(27-19(22)4-2-10-31-27)34-32-17-6-7-18-15(11-17)3-1-5-24(18)46-44-42-37/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+
InChIKeyWGJJNMSDSZWVHB-XUXOKTBYSA-N
MW708.71 g/mol
LogP8.76
Rot. Bonds11

About 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid

3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135962486) has the molecular formula C29H20N6O10S3 and a molecular weight of 708.71 g/mol. Its IUPAC name is 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID135962486
Molecular FormulaC29H20N6O10S3
Molecular Weight708.71 g/mol
Exact Mass708.04
IUPAC Name3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(SOOO)cccc5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C29H20N6O10S3/c30-21-14-20-16(13-26(21)48(39,40)41)12-25(47-45-43-38)28(29(20)36)35-33-22-8-9-23(27-19(22)4-2-10-31-27)34-32-17-6-7-18-15(11-17)3-1-5-24(18)46-44-42-37/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+
InChIKeyWGJJNMSDSZWVHB-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

Nsc-87877
CID 92577
8-Hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid
CID 135971744
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
8-Hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(7-hydroxy-9-sulfobenzo[b]phenazin-8-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136033733
CID 170853253
CID 170853253
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-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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid (CID 135962486) is 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5c(SOOO)cccc5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is WGJJNMSDSZWVHB-XUXOKTBYSA-N. The full InChI is InChI=1S/C29H20N6O10S3/c30-21-14-20-16(13-26(21)48(39,40)41)12-25(47-45-43-38)28(29(20)36)35-33-22-8-9-23(27-19(22)4-2-10-31-27)34-32-17-6-7-18-15(11-17)3-1-5-24(18)46-44-42-37/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+.
What are the key properties of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]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-7-(trioxidanylsulfanyl)-6-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).