[2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper

C64H53Cl2CuN16O31S9- — CID 159621298

About [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper

[2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper (PubChem CID 159621298) has the molecular formula C64H53Cl2CuN16O31S9- and a molecular weight of 1965.26 g/mol. Its IUPAC name is [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper.

Molecular Properties

• Compound Name: [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper
• PubChem CID: 159621298
• Molecular Formula: C64H53Cl2CuN16O31S9-
• Molecular Weight: 1965.26 g/mol
• Exact Mass: 1961.92
• IUPAC Name: [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper
• SMILES: CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc(/N=N/C(=N[N-]c3cc(SOOO)ccc3C(=O)O)c3ccccc3)c2O)n1.O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(SOOO)cc4c3)n2)cc1.[Cu]
• InChI: InChI=1S/C33H30ClN9O15S4.C31H24ClN7O16S5.Cu/c1-2-43(20-9-6-10-22(15-20)60(48,49)14-13-56-62(53,54)55)33-37-31(34)36-32(38-33)35-26-17-23(61(50,51)52)18-27(28(26)44)40-42-29(19-7-4-3-5-8-19)41-39-25-16-21(59-58-57-47)11-12-24(25)30(45)46;32-29-35-30(33-17-4-7-19(8-5-17)57(42,43)13-12-53-60(50,51)52)37-31(36-29)34-18-6-9-20-16(14-18)15-24(56-55-54-41)26(27(20)40)39-38-23-11-10-21-22(28(23)59(47,48)49)2-1-3-25(21)58(44,45)46;/h3-12,15-18H,2,13-14H2,1H3,(H7,35,36,37,38,39,40,41,42,44,45,46,47,50,51,52,53,54,55);1-11,14-15,40-41H,12-13H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37);/p-1/b;39-38+
• InChIKey: UPLYNGVOYIPQOU-ADMPQABMSA-M
• XLogP: 12.20
• TPSA: 706.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.26
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper?

The IUPAC name of [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper (CID 159621298) is [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper.

What is the SMILES notation for [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper?

The canonical SMILES for [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper is CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc(/N=N/C(=N[N-]c3cc(SOOO)ccc3C(=O)O)c3ccccc3)c2O)n1.O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(SOOO)cc4c3)n2)cc1.[Cu].

What is the InChIKey of [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper?

The InChIKey is UPLYNGVOYIPQOU-ADMPQABMSA-M. The full InChI is InChI=1S/C33H30ClN9O15S4.C31H24ClN7O16S5.Cu/c1-2-43(20-9-6-10-22(15-20)60(48,49)14-13-56-62(53,54)55)33-37-31(34)36-32(38-33)35-26-17-23(61(50,51)52)18-27(28(26)44)40-42-29(19-7-4-3-5-8-19)41-39-25-16-21(59-58-57-47)11-12-24(25)30(45)46;32-29-35-30(33-17-4-7-19(8-5-17)57(42,43)13-12-53-60(50,51)52)37-31(36-29)34-18-6-9-20-16(14-18)15-24(56-55-54-41)26(27(20)40)39-38-23-11-10-21-22(28(23)59(47,48)49)2-1-3-25(21)58(44,45)46;/h3-12,15-18H,2,13-14H2,1H3,(H7,35,36,37,38,39,40,41,42,44,45,46,47,50,51,52,53,54,55);1-11,14-15,40-41H,12-13H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37);/p-1/b;39-38+;.

What are the key properties of [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper?

[2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper has a molecular weight of 1965.26 g/mol, XLogP of 12.20, 35 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper is sourced from PubChem (CID 159621298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).