4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C25H17N5O8S2 — CID 135710998

IUPAC4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3/N=N\c3ccc4ccccc4n3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C25H17N5O8S2/c31-20-13-16(39(33,34)35)11-15-12-21(40(36,37)38)24(25(32)23(15)20)30-28-19-8-4-3-7-18(19)27-29-22-10-9-14-5-1-2-6-17(14)26-22/h1-13,31-32H,(H,33,34,35)(H,36,37,38)/b29-27-,30-28+
InChIKeyDPZYWFAZJJLIOB-JOKXDOCYSA-N
MW579.57 g/mol
LogP6.12
Rot. Bonds6

About 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135710998) has the molecular formula C25H17N5O8S2 and a molecular weight of 579.57 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135710998
Molecular FormulaC25H17N5O8S2
Molecular Weight579.57 g/mol
Exact Mass579.05
IUPAC Name4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3/N=N\c3ccc4ccccc4n3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C25H17N5O8S2/c31-20-13-16(39(33,34)35)11-15-12-21(40(36,37)38)24(25(32)23(15)20)30-28-19-8-4-3-7-18(19)27-29-22-10-9-14-5-1-2-6-17(14)26-22/h1-13,31-32H,(H,33,34,35)(H,36,37,38)/b29-27-,30-28+
InChIKeyDPZYWFAZJJLIOB-JOKXDOCYSA-N
XLogP6.12
TPSA211.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-Amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136613888
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
2(2-Pyridylazo) chromotropic acid
CID 135673455
3-Amino-5-hydroxy-6-[[4-(isoquinolin-3-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962539
3-Amino-5-hydroxy-6-[[4-[[4-(4-methylquinolin-2-yl)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962545
Trisodium;5-amino-6-[[4-[4-[(2,4-dihydroxyquinolin-3-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxy-7-oxidoperoxysulfanyl-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136043162
9-Hydroxy-10-[(2-phenylquinazolin-4-yl)diazenyl]phenanthrene-2,7-disulfonic acid
CID 136104282
4,5-Dihydroxy-1-phenyldiazenyl-3-(quinolin-2-yldiazenyl)naphthalene-2,7-disulfonic acid
CID 136161761
2-(2-Pyridylazo) chromotropic acid disodium salt
CID 136269909
CID 136459583
CID 136459583
6-Amino-4-hydroxy-3-[[4-(quinolin-6-yldiazenyl)-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136490586
6-Amino-4-hydroxy-3-[[4-(isoquinolin-3-yldiazenyl)-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136490591

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 135710998) is 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3/N=N\c3ccc4ccccc4n3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is DPZYWFAZJJLIOB-JOKXDOCYSA-N. The full InChI is InChI=1S/C25H17N5O8S2/c31-20-13-16(39(33,34)35)11-15-12-21(40(36,37)38)24(25(32)23(15)20)30-28-19-8-4-3-7-18(19)27-29-22-10-9-14-5-1-2-6-17(14)26-22/h1-13,31-32H,(H,33,34,35)(H,36,37,38)/b29-27-,30-28+.
What are the key properties of 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 579.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[[2-(quinolin-2-yldiazenyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135710998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).