disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate

C32H21N5Na2O8S2 — CID 165363023

IUPACdisodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3O)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C32H23N5O8S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(38)30(20)31(26)37-35-22-12-7-19(8-13-22)18-5-10-21(11-6-18)34-36-27-17-29(47(43,44)45)24-3-1-2-4-25(24)32(27)39;;/h1-17,38-39H,33H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b36-34+,37-35+;;
InChIKeyCWPKLWJBVHWDKG-AVRYKWKFSA-L
MW713.66 g/mol
LogP1.30
Rot. Bonds7

About disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate

disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 165363023) has the molecular formula C32H21N5Na2O8S2 and a molecular weight of 713.66 g/mol. Its IUPAC name is disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID165363023
Molecular FormulaC32H21N5Na2O8S2
Molecular Weight713.66 g/mol
Exact Mass713.06
IUPAC Namedisodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3O)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C32H23N5O8S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(38)30(20)31(26)37-35-22-12-7-19(8-13-22)18-5-10-21(11-6-18)34-36-27-17-29(47(43,44)45)24-3-1-2-4-25(24)32(27)39;;/h1-17,38-39H,33H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b36-34+,37-35+;;
InChIKeyCWPKLWJBVHWDKG-AVRYKWKFSA-L
XLogP1.30
TPSA230.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.66
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135764832
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
CID 170853974
CID 170853974
disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-oxidoperoxysulfanylnaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135995385
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135831324
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 4604899
sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
CID 135765401
sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135750084

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate (CID 165363023) is disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3O)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is CWPKLWJBVHWDKG-AVRYKWKFSA-L. The full InChI is InChI=1S/C32H23N5O8S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(38)30(20)31(26)37-35-22-12-7-19(8-13-22)18-5-10-21(11-6-18)34-36-27-17-29(47(43,44)45)24-3-1-2-4-25(24)32(27)39;;/h1-17,38-39H,33H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b36-34+,37-35+;;.
What are the key properties of disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 713.66 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 165363023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).