5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane

C28H33N5O11S4 — CID 136511089

IUPAC5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
SMILESCC.CC.CS(=O)(=O)c1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(C)(=O)=O)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C24H21N5O11S4.2C2H6/c1-42(32,33)16-7-3-14(4-8-16)26-28-22-18(41-40-39-31)11-13-12-19(44(36,37)38)23(24(30)20(13)21(22)25)29-27-15-5-9-17(10-6-15)43(2,34)35;2*1-2/h3-12,30-31H,25H2,1-2H3,(H,36,37,38);2*1-2H3/b28-26+,29-27+;;
InChIKeyNVGDOYCNXQDDEL-CYXDXXRZSA-N
MW743.86 g/mol
LogP7.49
Rot. Bonds10

About 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane

5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane (PubChem CID 136511089) has the molecular formula C28H33N5O11S4 and a molecular weight of 743.86 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane.

Molecular Properties

Compound Name5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
PubChem CID136511089
Molecular FormulaC28H33N5O11S4
Molecular Weight743.86 g/mol
Exact Mass743.11
IUPAC Name5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
SMILESCC.CC.CS(=O)(=O)c1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(C)(=O)=O)cc4)c(O)c3c2N)cc1
InChIInChI=1S/C24H21N5O11S4.2C2H6/c1-42(32,33)16-7-3-14(4-8-16)26-28-22-18(41-40-39-31)11-13-12-19(44(36,37)38)23(24(30)20(13)21(22)25)29-27-15-5-9-17(10-6-15)43(2,34)35;2*1-2/h3-12,30-31H,25H2,1-2H3,(H,36,37,38);2*1-2H3/b28-26+,29-27+;;
InChIKeyNVGDOYCNXQDDEL-CYXDXXRZSA-N
XLogP7.49
TPSA257.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
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
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
5-amino-4-hydroxy-3-[[4-[2-[methyl(nitroso)amino]ethylsulfonyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 161045772
4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135587762
5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135991155
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135812885

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?
The IUPAC name of 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane (CID 136511089) is 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane.
What is the SMILES notation for 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?
The canonical SMILES for 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane is CC.CC.CS(=O)(=O)c1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(C)(=O)=O)cc4)c(O)c3c2N)cc1.
What is the InChIKey of 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?
The InChIKey is NVGDOYCNXQDDEL-CYXDXXRZSA-N. The full InChI is InChI=1S/C24H21N5O11S4.2C2H6/c1-42(32,33)16-7-3-14(4-8-16)26-28-22-18(41-40-39-31)11-13-12-19(44(36,37)38)23(24(30)20(13)21(22)25)29-27-15-5-9-17(10-6-15)43(2,34)35;2*1-2/h3-12,30-31H,25H2,1-2H3,(H,36,37,38);2*1-2H3/b28-26+,29-27+;;.
What are the key properties of 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane has a molecular weight of 743.86 g/mol, XLogP of 7.49, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane is sourced from PubChem (CID 136511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).