disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate

C132H124N38Na2O35S10 — CID 158541259

About disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate

disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 158541259) has the molecular formula C132H124N38Na2O35S10 and a molecular weight of 3169.32 g/mol. Its IUPAC name is disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 158541259
• Molecular Formula: C132H124N38Na2O35S10
• Molecular Weight: 3169.32 g/mol
• Exact Mass: 3166.61
• IUPAC Name: disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: CCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3SOON)nc(OC(C)C)n2)c2c(O)c(/N=N/c3cccc(OS(N)=O)c3)c(S(=O)(=O)OCC)cc2c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccccc3s2)c(C)c1.N.N.NC(=O)c1ccccc1/N=N/c1c(SOO[O-])cc2cc(S(=O)(=O)[O-])cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.NOS(=O)(=O)c1cc(Nc2nc(O)nc(Nc3ccccc3C(=O)O)n2)c2c(O)c(/N=N/c3ccccc3C(=O)O)c(S(=O)(=O)ON)cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C46H44N10S2.C32H35N9O12S4.C27H21N9O12S2.C27H20N8O11S2.2H3N.2Na/c1-25-19-27(3)38(28(4)20-25)51-42-39(52-53-43-32(24-47)41(46(8,9)10)54-56(43)45-49-34-16-12-14-18-36(34)58-45)29(5)23-37(50-42)55(40-30(6)21-26(2)22-31(40)7)44-48-33-15-11-13-17-35(33)57-44;1-5-48-56(44,45)22-14-19-15-26(57(46,47)49-6-2)28(41-40-20-10-9-11-21(16-20)51-55(34)43)29(42)27(19)24(17-22)36-31-37-30(38-32(39-31)50-18(3)4)35-23-12-7-8-13-25(23)54-53-52-33;28-47-49(43,44)13-9-12-10-19(50(45,46)48-29)21(36-35-17-8-4-2-6-15(17)24(40)41)22(37)20(12)18(11-13)31-26-32-25(33-27(42)34-26)30-16-7-3-1-5-14(16)23(38)39;28-23(37)14-5-1-4-8-17(14)34-35-21-19(47-46-45-41)10-12-9-13(48(42,43)44)11-18(20(12)22(21)36)30-26-31-25(32-27(40)33-26)29-16-7-3-2-6-15(16)24(38)39;;;;/h11-23H,1-10H3,(H,50,51);7-18,42H,5-6,33-34H2,1-4H3,(H2,35,36,37,38,39);1-11,37H,28-29H2,(H,38,39)(H,40,41)(H3,30,31,32,33,34,42);1-11,36,41H,(H2,28,37)(H,38,39)(H,42,43,44)(H3,29,30,31,32,33,40);2*1H3;;/q;;;;;;2*+1/p-2/b53-52+;41-40+;36-35+;35-34+
• InChIKey: GMJMHHUWJBDPNM-FBLUXHTPSA-L
• XLogP: 19.55
• TPSA: 1139.03 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 72
• Rotatable Bonds: 51
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3169.32
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	72

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate (CID 158541259) is disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate is CCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3SOON)nc(OC(C)C)n2)c2c(O)c(/N=N/c3cccc(OS(N)=O)c3)c(S(=O)(=O)OCC)cc2c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccccc3s2)c(C)c1.N.N.NC(=O)c1ccccc1/N=N/c1c(SOO[O-])cc2cc(S(=O)(=O)[O-])cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.NOS(=O)(=O)c1cc(Nc2nc(O)nc(Nc3ccccc3C(=O)O)n2)c2c(O)c(/N=N/c3ccccc3C(=O)O)c(S(=O)(=O)ON)cc2c1.[Na+].[Na+].

What is the InChIKey of disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is GMJMHHUWJBDPNM-FBLUXHTPSA-L. The full InChI is InChI=1S/C46H44N10S2.C32H35N9O12S4.C27H21N9O12S2.C27H20N8O11S2.2H3N.2Na/c1-25-19-27(3)38(28(4)20-25)51-42-39(52-53-43-32(24-47)41(46(8,9)10)54-56(43)45-49-34-16-12-14-18-36(34)58-45)29(5)23-37(50-42)55(40-30(6)21-26(2)22-31(40)7)44-48-33-15-11-13-17-35(33)57-44;1-5-48-56(44,45)22-14-19-15-26(57(46,47)49-6-2)28(41-40-20-10-9-11-21(16-20)51-55(34)43)29(42)27(19)24(17-22)36-31-37-30(38-32(39-31)50-18(3)4)35-23-12-7-8-13-25(23)54-53-52-33;28-47-49(43,44)13-9-12-10-19(50(45,46)48-29)21(36-35-17-8-4-2-6-15(17)24(40)41)22(37)20(12)18(11-13)31-26-32-25(33-27(42)34-26)30-16-7-3-1-5-14(16)23(38)39;28-23(37)14-5-1-4-8-17(14)34-35-21-19(47-46-45-41)10-12-9-13(48(42,43)44)11-18(20(12)22(21)36)30-26-31-25(32-27(40)33-26)29-16-7-3-2-6-15(16)24(38)39;;;;/h11-23H,1-10H3,(H,50,51);7-18,42H,5-6,33-34H2,1-4H3,(H2,35,36,37,38,39);1-11,37H,28-29H2,(H,38,39)(H,40,41)(H3,30,31,32,33,34,42);1-11,36,41H,(H2,28,37)(H,38,39)(H,42,43,44)(H3,29,30,31,32,33,40);2*1H3;;/q;;;;;;2*+1/p-2/b53-52+;41-40+;36-35+;35-34+;;;;.

What are the key properties of disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 3169.32 g/mol, XLogP of 19.55, 51 rotatable bonds, 22 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;azane;1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;6-[(2-carbamoylphenyl)diazenyl]-4-[[4-(2-carboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 158541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).