dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate

C28H19Li2N7Na2O13S3 — CID 135968665

IUPACdilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate
SMILESCCOc1ccc(Nc2nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(SOO[O-])cc5)c(O)c34)nc(C(=O)[O-])n2)cc1.[Li+].[Li+].[Na+].[Na+]
InChIInChI=1S/C28H23N7O13S3.2Li.2Na/c1-2-44-17-7-3-15(4-8-17)29-27-31-25(26(37)38)32-28(33-27)30-20-13-19(51(41,42)43)11-14-12-21(50-48-46-40)23(24(36)22(14)20)35-34-16-5-9-18(10-6-16)49-47-45-39;;;;/h3-13,36,39-40H,2H2,1H3,(H,37,38)(H,41,42,43)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;
InChIKeyVSLQTRVDTSFFEB-WPWJTNPYSA-J
MW817.56 g/mol
LogP-9.22
Rot. Bonds16

About dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate

dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate (PubChem CID 135968665) has the molecular formula C28H19Li2N7Na2O13S3 and a molecular weight of 817.56 g/mol. Its IUPAC name is dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Namedilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate
PubChem CID135968665
Molecular FormulaC28H19Li2N7Na2O13S3
Molecular Weight817.56 g/mol
Exact Mass817.03
IUPAC Namedilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate
SMILESCCOc1ccc(Nc2nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(SOO[O-])cc5)c(O)c34)nc(C(=O)[O-])n2)cc1.[Li+].[Li+].[Na+].[Na+]
InChIInChI=1S/C28H23N7O13S3.2Li.2Na/c1-2-44-17-7-3-15(4-8-17)29-27-31-25(26(37)38)32-28(33-27)30-20-13-19(51(41,42)43)11-14-12-21(50-48-46-40)23(24(36)22(14)20)35-34-16-5-9-18(10-6-16)49-47-45-39;;;;/h3-13,36,39-40H,2H2,1H3,(H,37,38)(H,41,42,43)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;
InChIKeyVSLQTRVDTSFFEB-WPWJTNPYSA-J
XLogP-9.22
TPSA297.28 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.56
LogP ≤ 5-9.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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 dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate with MolForge

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Related Compounds

2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 20681732
5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743544
tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135980098
5-[[8-[[4-[3-carboxy-4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid;5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 162099308
disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
CID 58716222
octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate
CID 158091268
dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 135974660
disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate
CID 135992758
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
trilithium;4-[[4-amino-6-[[5-hydroxy-6-[[2-methoxy-4-[[4-[[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-(2,3-dihydroxypropylamino)-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonate;3-[[4-hydroxy-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 161144892
hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338038
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795

Frequently Asked Questions

What is the IUPAC name of dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate?
The IUPAC name of dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate (CID 135968665) is dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate?
The canonical SMILES for dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate is CCOc1ccc(Nc2nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(SOO[O-])cc5)c(O)c34)nc(C(=O)[O-])n2)cc1.[Li+].[Li+].[Na+].[Na+].
What is the InChIKey of dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate?
The InChIKey is VSLQTRVDTSFFEB-WPWJTNPYSA-J. The full InChI is InChI=1S/C28H23N7O13S3.2Li.2Na/c1-2-44-17-7-3-15(4-8-17)29-27-31-25(26(37)38)32-28(33-27)30-20-13-19(51(41,42)43)11-14-12-21(50-48-46-40)23(24(36)22(14)20)35-34-16-5-9-18(10-6-16)49-47-45-39;;;;/h3-13,36,39-40H,2H2,1H3,(H,37,38)(H,41,42,43)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;.
What are the key properties of dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate?
dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate has a molecular weight of 817.56 g/mol, XLogP of -9.22, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 135968665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).