hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate

C52H54N16Na6O24S6 — CID 159700053

IUPAChexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CNc1nc(Nc2ccc(SOO[O-])cc2)[nH]c(=O)n1.CNc1nc(Nc2cccc(S(=O)(=O)[O-])c2)[nH]c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C16H19N3O8S2.2C10H11N5O4S.6Na/c2*1-4-19-15(20)11(8-28(22,23)24)10(3)14(16(19)21)18-17-12-7-9(2)5-6-13(12)29(25,26)27;1-11-8-13-9(15-10(16)14-8)12-6-2-4-7(5-3-6)20-19-18-17;1-11-8-13-9(15-10(16)14-8)12-6-3-2-4-7(5-6)20(17,18)19;;;;;;/h2*5-7,20H,4,8H2,1-3H3,(H,22,23,24)(H,25,26,27);2-5,17H,1H3,(H3,11,12,13,14,15,16);2-5H,1H3,(H,17,18,19)(H3,11,12,13,14,15,16);;;;;;/q;;;;6*+1/p-6/b2*18-17+;;;;;;;;
InChIKeyCMNMDLDWVVYNGO-UMMKTTLCSA-H
MW1617.43 g/mol
LogP-14.83
Rot. Bonds22

About hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate

hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 159700053) has the molecular formula C52H54N16Na6O24S6 and a molecular weight of 1617.43 g/mol. Its IUPAC name is hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namehexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
PubChem CID159700053
Molecular FormulaC52H54N16Na6O24S6
Molecular Weight1617.43 g/mol
Exact Mass1616.12
IUPAC Namehexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CNc1nc(Nc2ccc(SOO[O-])cc2)[nH]c(=O)n1.CNc1nc(Nc2cccc(S(=O)(=O)[O-])c2)[nH]c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C16H19N3O8S2.2C10H11N5O4S.6Na/c2*1-4-19-15(20)11(8-28(22,23)24)10(3)14(16(19)21)18-17-12-7-9(2)5-6-13(12)29(25,26)27;1-11-8-13-9(15-10(16)14-8)12-6-2-4-7(5-3-6)20-19-18-17;1-11-8-13-9(15-10(16)14-8)12-6-3-2-4-7(5-6)20(17,18)19;;;;;;/h2*5-7,20H,4,8H2,1-3H3,(H,22,23,24)(H,25,26,27);2-5,17H,1H3,(H3,11,12,13,14,15,16);2-5H,1H3,(H,17,18,19)(H3,11,12,13,14,15,16);;;;;;/q;;;;6*+1/p-6/b2*18-17+;;;;;;;;
InChIKeyCMNMDLDWVVYNGO-UMMKTTLCSA-H
XLogP-14.83
TPSA626.82 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.43
LogP ≤ 5-14.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

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 hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The IUPAC name of hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 159700053) is hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate.
What is the SMILES notation for hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The canonical SMILES for hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate is CCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CCn1c(O)c(CS(=O)(=O)[O-])c(C)c(/N=N/c2cc(C)ccc2S(=O)(=O)[O-])c1=O.CNc1nc(Nc2ccc(SOO[O-])cc2)[nH]c(=O)n1.CNc1nc(Nc2cccc(S(=O)(=O)[O-])c2)[nH]c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The InChIKey is CMNMDLDWVVYNGO-UMMKTTLCSA-H. The full InChI is InChI=1S/2C16H19N3O8S2.2C10H11N5O4S.6Na/c2*1-4-19-15(20)11(8-28(22,23)24)10(3)14(16(19)21)18-17-12-7-9(2)5-6-13(12)29(25,26)27;1-11-8-13-9(15-10(16)14-8)12-6-2-4-7(5-3-6)20-19-18-17;1-11-8-13-9(15-10(16)14-8)12-6-3-2-4-7(5-6)20(17,18)19;;;;;;/h2*5-7,20H,4,8H2,1-3H3,(H,22,23,24)(H,25,26,27);2-5,17H,1H3,(H3,11,12,13,14,15,16);2-5H,1H3,(H,17,18,19)(H3,11,12,13,14,15,16);;;;;;/q;;;;6*+1/p-6/b2*18-17+;;;;;;;;.
What are the key properties of hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 1617.43 g/mol, XLogP of -14.83, 22 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 159700053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).