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

C27H27N5Na4O16S6+2 — CID 159392404

IUPACoxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-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(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+].[Na+].[OH3+]
InChIInChI=1S/C27H27N5O15S6.4Na.H2O/c1-49(34,35)46-10-12-50(36,37)19-8-4-18(5-9-19)30-32-26-22(52(40,41)42)15-16-14-21(48)25(27(33)23(16)24(26)28)31-29-17-2-6-20(7-3-17)51(38,39)13-11-47-53(43,44)45;;;;;/h2-9,14-15,33,48H,10-13,28H2,1H3,(H,40,41,42)(H,43,44,45);;;;;1H2/q;4*+1;/p-2/b31-29+,32-30+;;;;;
InChIKeyTYAZGHHJOGIZRJ-BPEKTBJYSA-L
MW961.89 g/mol
LogP-10.14
Rot. Bonds15

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

oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 159392404) has the molecular formula C27H27N5Na4O16S6+2 and a molecular weight of 961.89 g/mol. Its IUPAC name is oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Nameoxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID159392404
Molecular FormulaC27H27N5Na4O16S6+2
Molecular Weight961.89 g/mol
Exact Mass960.94
IUPAC Nameoxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-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(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+].[Na+].[OH3+]
InChIInChI=1S/C27H27N5O15S6.4Na.H2O/c1-49(34,35)46-10-12-50(36,37)19-8-4-18(5-9-19)30-32-26-22(52(40,41)42)15-16-14-21(48)25(27(33)23(16)24(26)28)31-29-17-2-6-20(7-3-17)51(38,39)13-11-47-53(43,44)45;;;;;/h2-9,14-15,33,48H,10-13,28H2,1H3,(H,40,41,42)(H,43,44,45);;;;;1H2/q;4*+1;/p-2/b31-29+,32-30+;;;;;
InChIKeyTYAZGHHJOGIZRJ-BPEKTBJYSA-L
XLogP-10.14
TPSA363.97 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.89
LogP ≤ 5-10.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527
oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
CID 158155251
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate
CID 161409133
trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 170853937
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
5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135977878
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
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
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834

Frequently Asked Questions

What is the IUPAC name of oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of 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) is oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-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(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)c(O)c3c2N)cc1.[Na+].[Na+].[Na+].[Na+].[OH3+].
What is the InChIKey of oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is TYAZGHHJOGIZRJ-BPEKTBJYSA-L. The full InChI is InChI=1S/C27H27N5O15S6.4Na.H2O/c1-49(34,35)46-10-12-50(36,37)19-8-4-18(5-9-19)30-32-26-22(52(40,41)42)15-16-14-21(48)25(27(33)23(16)24(26)28)31-29-17-2-6-20(7-3-17)51(38,39)13-11-47-53(43,44)45;;;;;/h2-9,14-15,33,48H,10-13,28H2,1H3,(H,40,41,42)(H,43,44,45);;;;;1H2/q;4*+1;/p-2/b31-29+,32-30+;;;;;.
What are the key properties of oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?
oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 961.89 g/mol, XLogP of -10.14, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 159392404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).