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

C27H25N7O19S6 — CID 161045772

IUPAC5-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
SMILESCN(CCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4)c(N)c3c2O)c(SOOO)c1)N=O.O
InChIInChI=1S/C27H23N7O18S6.H2O/c1-34(33-36)8-11-56(39,40)18-6-7-19(20(14-18)54-50-48-37)30-32-26-22(57(41,42)43)13-15-12-21(55-51-49-38)25(24(28)23(15)27(26)35)31-29-16-2-4-17(5-3-16)53-10-9-47-52-58(44,45)46;/h2-7,12-14,35,37-38H,8,11,28H2,1H3,(H,41,42,43)(H,44,45,46);1H2/b31-29+,32-30+;
InChIKeyRSKHEPNXNOBBCR-JPGNHJAOSA-N
MW943.93 g/mol
LogP5.39
Rot. Bonds19

About 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

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 (PubChem CID 161045772) has the molecular formula C27H25N7O19S6 and a molecular weight of 943.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161045772
Molecular FormulaC27H25N7O19S6
Molecular Weight943.93 g/mol
Exact Mass942.95
IUPAC Name5-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
SMILESCN(CCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4)c(N)c3c2O)c(SOOO)c1)N=O.O
InChIInChI=1S/C27H23N7O18S6.H2O/c1-34(33-36)8-11-56(39,40)18-6-7-19(20(14-18)54-50-48-37)30-32-26-22(57(41,42)43)13-15-12-21(55-51-49-38)25(24(28)23(15)27(26)35)31-29-16-2-4-17(5-3-16)53-10-9-47-52-58(44,45)46;/h2-7,12-14,35,37-38H,8,11,28H2,1H3,(H,41,42,43)(H,44,45,46);1H2/b31-29+,32-30+;
InChIKeyRSKHEPNXNOBBCR-JPGNHJAOSA-N
XLogP5.39
TPSA398.58 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.93
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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

Analyze 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 with MolForge

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Related Compounds

4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 158952296
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136511089
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
2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate
CID 136636185
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-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 159938851
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135812885
5-amino-3,6-bis[[4-[2-(dibutylamino)ethylsulfonyl]phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 165013681
4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 91031884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4)c(N)c3c2O)c(SOOO)c1)N=O.O.
What is the InChIKey of 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?
The InChIKey is RSKHEPNXNOBBCR-JPGNHJAOSA-N. The full InChI is InChI=1S/C27H23N7O18S6.H2O/c1-34(33-36)8-11-56(39,40)18-6-7-19(20(14-18)54-50-48-37)30-32-26-22(57(41,42)43)13-15-12-21(55-51-49-38)25(24(28)23(15)27(26)35)31-29-16-2-4-17(5-3-16)53-10-9-47-52-58(44,45)46;/h2-7,12-14,35,37-38H,8,11,28H2,1H3,(H,41,42,43)(H,44,45,46);1H2/b31-29+,32-30+;.
What are the key properties of 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?
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 has a molecular weight of 943.93 g/mol, XLogP of 5.39, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161045772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).