disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

C37H28N4Na2O10S3 — CID 22831

IUPACdisodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc6c5O)cc4C)c(C)c3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H30N4O10S3.2Na/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40+;;
InChIKeyYFSRRLXAGNGNNQ-WEUAPPMUSA-L
MW830.83 g/mol
LogP2.55
Rot. Bonds10

About disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 22831) has the molecular formula C37H28N4Na2O10S3 and a molecular weight of 830.83 g/mol. Its IUPAC name is disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID22831
Molecular FormulaC37H28N4Na2O10S3
Molecular Weight830.83 g/mol
Exact Mass830.08
IUPAC Namedisodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc6c5O)cc4C)c(C)c3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H30N4O10S3.2Na/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40+;;
InChIKeyYFSRRLXAGNGNNQ-WEUAPPMUSA-L
XLogP2.55
TPSA227.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 22831) is disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc6c5O)cc4C)c(C)c3)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is YFSRRLXAGNGNNQ-WEUAPPMUSA-L. The full InChI is InChI=1S/C37H30N4O10S3.2Na/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40+;;.
What are the key properties of disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?
disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 830.83 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 22831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).