[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate

C32H23ClN8O18S6 — CID 158506136

IUPAC[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate
SMILESO.O.O=C(O)Sc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4S(=O)(=O)O)c4cc(SOOO)ccc34)c3cc(SOOO)ccc23)n1
InChIInChI=1S/C32H19ClN8O16S6.2H2O/c33-29-35-30(37-31(36-29)59-32(42)43)34-23-7-8-25(21-13-17(60-55-53-44)1-4-19(21)23)39-38-24-9-10-26(22-14-18(61-56-54-45)2-5-20(22)24)40-41-27-6-3-16(15-28(27)62(46,47)48)58-12-11-52-57-63(49,50)51;;/h1-10,13-15,44-45H,(H,42,43)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);2*1H2/b39-38+,41-40+;;
InChIKeyAOTOYCOAJAVTJD-WEUAPPMUSA-N
MW1035.43 g/mol
LogP8.39
Rot. Bonds17

About [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate

[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate (PubChem CID 158506136) has the molecular formula C32H23ClN8O18S6 and a molecular weight of 1035.43 g/mol. Its IUPAC name is [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate.

Molecular Properties

Compound Name[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate
PubChem CID158506136
Molecular FormulaC32H23ClN8O18S6
Molecular Weight1035.43 g/mol
Exact Mass1033.91
IUPAC Name[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate
SMILESO.O.O=C(O)Sc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4S(=O)(=O)O)c4cc(SOOO)ccc34)c3cc(SOOO)ccc23)n1
InChIInChI=1S/C32H19ClN8O16S6.2H2O/c33-29-35-30(37-31(36-29)59-32(42)43)34-23-7-8-25(21-13-17(60-55-53-44)1-4-19(21)23)39-38-24-9-10-26(22-14-18(61-56-54-45)2-5-20(22)24)40-41-27-6-3-16(15-28(27)62(46,47)48)58-12-11-52-57-63(49,50)51;;/h1-10,13-15,44-45H,(H,42,43)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);2*1H2/b39-38+,41-40+;;
InChIKeyAOTOYCOAJAVTJD-WEUAPPMUSA-N
XLogP8.39
TPSA405.02 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.43
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate with MolForge

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Related Compounds

4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate
CID 161302548
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
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
CID 160589916
3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 136653953
2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 135722098
3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21028823
2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
CID 149301473
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20621160
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20726067
CID 131883720
CID 131883720

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate?
The IUPAC name of [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate (CID 158506136) is [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate.
What is the SMILES notation for [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate?
The canonical SMILES for [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate is O.O.O=C(O)Sc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4S(=O)(=O)O)c4cc(SOOO)ccc34)c3cc(SOOO)ccc23)n1.
What is the InChIKey of [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate?
The InChIKey is AOTOYCOAJAVTJD-WEUAPPMUSA-N. The full InChI is InChI=1S/C32H19ClN8O16S6.2H2O/c33-29-35-30(37-31(36-29)59-32(42)43)34-23-7-8-25(21-13-17(60-55-53-44)1-4-19(21)23)39-38-24-9-10-26(22-14-18(61-56-54-45)2-5-20(22)24)40-41-27-6-3-16(15-28(27)62(46,47)48)58-12-11-52-57-63(49,50)51;;/h1-10,13-15,44-45H,(H,42,43)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);2*1H2/b39-38+,41-40+;;.
What are the key properties of [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate?
[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate has a molecular weight of 1035.43 g/mol, XLogP of 8.39, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate is sourced from PubChem (CID 158506136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).