disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate

C25H21N3Na2O10S3 — CID 102269569

IUPACdisodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)[O-])ccc3c(OS(=O)(=O)c4ccc(C)cc4)cc(S(=O)(=O)[O-])cc23)c(C)cc1N.[Na+].[Na+]
InChIInChI=1S/C25H23N3O10S3.2Na/c1-14-4-6-16(7-5-14)41(35,36)38-22-12-17(39(29,30)31)11-19-18(22)8-9-24(40(32,33)34)25(19)28-27-21-13-23(37-3)20(26)10-15(21)2;;/h4-13H,26H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b28-27+;;
InChIKeyQGYSEVGPOKPDRP-JZYARHMISA-L
MW665.63 g/mol
LogP-1.95
Rot. Bonds8

About disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate

disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate (PubChem CID 102269569) has the molecular formula C25H21N3Na2O10S3 and a molecular weight of 665.63 g/mol. Its IUPAC name is disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate
PubChem CID102269569
Molecular FormulaC25H21N3Na2O10S3
Molecular Weight665.63 g/mol
Exact Mass665.02
IUPAC Namedisodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)[O-])ccc3c(OS(=O)(=O)c4ccc(C)cc4)cc(S(=O)(=O)[O-])cc23)c(C)cc1N.[Na+].[Na+]
InChIInChI=1S/C25H23N3O10S3.2Na/c1-14-4-6-16(7-5-14)41(35,36)38-22-12-17(39(29,30)31)11-19-18(22)8-9-24(40(32,33)34)25(19)28-27-21-13-23(37-3)20(26)10-15(21)2;;/h4-13H,26H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b28-27+;;
InChIKeyQGYSEVGPOKPDRP-JZYARHMISA-L
XLogP-1.95
TPSA217.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-2-methoxy-5-methylaniline
CID 91014224
dodecasodium;bis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);tris(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159744401
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]aniline
CID 18987570
disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 17063
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
tetrasodium;bis(5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-(methyldiazenyl)phenyl]diazenyl]-7H-naphthalen-7-ide-2-sulfonate);bis(1-ethylsulfonyl-4-methylbenzene);bis(sulfur trioxide)
CID 165075540

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate?
The IUPAC name of disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate (CID 102269569) is disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate is COc1cc(/N=N/c2c(S(=O)(=O)[O-])ccc3c(OS(=O)(=O)c4ccc(C)cc4)cc(S(=O)(=O)[O-])cc23)c(C)cc1N.[Na+].[Na+].
What is the InChIKey of disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate?
The InChIKey is QGYSEVGPOKPDRP-JZYARHMISA-L. The full InChI is InChI=1S/C25H23N3O10S3.2Na/c1-14-4-6-16(7-5-14)41(35,36)38-22-12-17(39(29,30)31)11-19-18(22)8-9-24(40(32,33)34)25(19)28-27-21-13-23(37-3)20(26)10-15(21)2;;/h4-13H,26H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b28-27+;;.
What are the key properties of disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate?
disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate has a molecular weight of 665.63 g/mol, XLogP of -1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 102269569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).