trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate

C28H27N5Na3O17S6+ — CID 161286527

IUPACtrisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESCS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(C)(=O)=O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H29N5O17S6.3Na/c1-51(35,36)22-15-17-16-23(55(43,44)45)26(32-30-18-3-7-20(8-4-18)53(39,40)13-11-49-52(2,37)38)25(29)24(17)28(34)27(22)33-31-19-5-9-21(10-6-19)54(41,42)14-12-50-56(46,47)48;;;/h3-10,15-16,34H,11-14,29H2,1-2H3,(H,43,44,45)(H,46,47,48);;;/q;3*+1/p-2/b32-30+,33-31+;;;
InChIKeyWXAXLIDHKNEUJH-SYOZAWHTSA-L
MW966.91 g/mol
LogP-6.72
Rot. Bonds16

About trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate

trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 161286527) has the molecular formula C28H27N5Na3O17S6+ and a molecular weight of 966.91 g/mol. Its IUPAC name is trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID161286527
Molecular FormulaC28H27N5Na3O17S6+
Molecular Weight966.91 g/mol
Exact Mass965.94
IUPAC Nametrisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESCS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(C)(=O)=O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C28H29N5O17S6.3Na/c1-51(35,36)22-15-17-16-23(55(43,44)45)26(32-30-18-3-7-20(8-4-18)53(39,40)13-11-49-52(2,37)38)25(29)24(17)28(34)27(22)33-31-19-5-9-21(10-6-19)54(41,42)14-12-50-56(46,47)48;;;/h3-10,15-16,34H,11-14,29H2,1-2H3,(H,43,44,45)(H,46,47,48);;;/q;3*+1/p-2/b32-30+,33-31+;;;
InChIKeyWXAXLIDHKNEUJH-SYOZAWHTSA-L
XLogP-6.72
TPSA365.11 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.91
LogP ≤ 5-6.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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'}

Analyze trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate with MolForge

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Related Compounds

oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 159392404
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
CID 158155251
trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate
CID 161409133
tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
CID 172537042
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 170853937
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135977878
trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135755609
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112

Frequently Asked Questions

What is the IUPAC name of trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 161286527) is trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate is CS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(C)(=O)=O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is WXAXLIDHKNEUJH-SYOZAWHTSA-L. The full InChI is InChI=1S/C28H29N5O17S6.3Na/c1-51(35,36)22-15-17-16-23(55(43,44)45)26(32-30-18-3-7-20(8-4-18)53(39,40)13-11-49-52(2,37)38)25(29)24(17)28(34)27(22)33-31-19-5-9-21(10-6-19)54(41,42)14-12-50-56(46,47)48;;;/h3-10,15-16,34H,11-14,29H2,1-2H3,(H,43,44,45)(H,46,47,48);;;/q;3*+1/p-2/b32-30+,33-31+;;;.
What are the key properties of trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 966.91 g/mol, XLogP of -6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 161286527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).