7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C33H24N6O13S3 — CID 137280020

IUPAC7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)cc4)ccc3c2O)c(O)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C33H24N6O13S3/c1-52-29-16-26(28(41)15-27(29)38-36-21-3-2-17-11-23(53(43,44)45)14-30(25(17)13-21)54(46,47)48)37-39-32-31(55(49,50)51)12-18-10-20(6-9-24(18)33(32)42)35-34-19-4-7-22(40)8-5-19/h2-16,40-42H,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-34+,38-36+,39-37+
InChIKeyPMCOYEHNSHTSCC-XQHDHFLYSA-N
MW808.78 g/mol
LogP8.10
Rot. Bonds10

About 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 137280020) has the molecular formula C33H24N6O13S3 and a molecular weight of 808.78 g/mol. Its IUPAC name is 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID137280020
Molecular FormulaC33H24N6O13S3
Molecular Weight808.78 g/mol
Exact Mass808.06
IUPAC Name7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)cc4)ccc3c2O)c(O)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C33H24N6O13S3/c1-52-29-16-26(28(41)15-27(29)38-36-21-3-2-17-11-23(53(43,44)45)14-30(25(17)13-21)54(46,47)48)37-39-32-31(55(49,50)51)12-18-10-20(6-9-24(18)33(32)42)35-34-19-4-7-22(40)8-5-19/h2-16,40-42H,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-34+,38-36+,39-37+
InChIKeyPMCOYEHNSHTSCC-XQHDHFLYSA-N
XLogP8.10
TPSA307.19 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492576
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492559
2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200964
7-anilino-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279

Frequently Asked Questions

What is the IUPAC name of 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 137280020) is 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4ccc(O)cc4)ccc3c2O)c(O)cc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is PMCOYEHNSHTSCC-XQHDHFLYSA-N. The full InChI is InChI=1S/C33H24N6O13S3/c1-52-29-16-26(28(41)15-27(29)38-36-21-3-2-17-11-23(53(43,44)45)14-30(25(17)13-21)54(46,47)48)37-39-32-31(55(49,50)51)12-18-10-20(6-9-24(18)33(32)42)35-34-19-4-7-22(40)8-5-19/h2-16,40-42H,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-34+,38-36+,39-37+.
What are the key properties of 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 808.78 g/mol, XLogP of 8.10, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 137280020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).