sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C34H28N6NaO9S2+ — CID 135421948

IUPACsodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.[Na+]
InChIInChI=1S/C34H28N6O9S2.Na/c1-2-49-28-13-19(7-12-27(28)38-40-32-30(51(46,47)48)15-21-4-9-23(36)17-26(21)34(32)42)18-5-10-24(11-6-18)37-39-31-29(50(43,44)45)14-20-3-8-22(35)16-25(20)33(31)41;/h3-17,41-42H,2,35-36H2,1H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-37+,40-38+;
InChIKeyXWWGHZAJSLZQJY-IJKDMPGWSA-N
MW751.75 g/mol
LogP4.96
Rot. Bonds9

About sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 135421948) has the molecular formula C34H28N6NaO9S2+ and a molecular weight of 751.75 g/mol. Its IUPAC name is sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID135421948
Molecular FormulaC34H28N6NaO9S2+
Molecular Weight751.75 g/mol
Exact Mass751.13
IUPAC Namesodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.[Na+]
InChIInChI=1S/C34H28N6O9S2.Na/c1-2-49-28-13-19(7-12-27(28)38-40-32-30(51(46,47)48)15-21-4-9-23(36)17-26(21)34(32)42)18-5-10-24(11-6-18)37-39-31-29(50(43,44)45)14-20-3-8-22(35)16-25(20)33(31)41;/h3-17,41-42H,2,35-36H2,1H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-37+,40-38+;
InChIKeyXWWGHZAJSLZQJY-IJKDMPGWSA-N
XLogP4.96
TPSA259.91 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.75
LogP ≤ 54.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135921024
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985
4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid
CID 136714849
6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 142007649
4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136734413
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716
6-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 153382271

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 135421948) is sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.[Na+].
What is the InChIKey of sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is XWWGHZAJSLZQJY-IJKDMPGWSA-N. The full InChI is InChI=1S/C34H28N6O9S2.Na/c1-2-49-28-13-19(7-12-27(28)38-40-32-30(51(46,47)48)15-21-4-9-23(36)17-26(21)34(32)42)18-5-10-24(11-6-18)37-39-31-29(50(43,44)45)14-20-3-8-22(35)16-25(20)33(31)41;/h3-17,41-42H,2,35-36H2,1H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-37+,40-38+;.
What are the key properties of sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 751.75 g/mol, XLogP of 4.96, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 135421948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).