copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate

C29H23CuFN9Na3O12S3 — CID 171039505

About copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate

copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate (PubChem CID 171039505) has the molecular formula C29H23CuFN9Na3O12S3 and a molecular weight of 937.27 g/mol. Its IUPAC name is copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate.

Molecular Properties

• Compound Name: copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate
• PubChem CID: 171039505
• Molecular Formula: C29H23CuFN9Na3O12S3
• Molecular Weight: 937.27 g/mol
• Exact Mass: 935.96
• IUPAC Name: copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate
• SMILES: C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)[O-])cc(/N=N/C(=NN=C3C=C(S(=O)(=O)[O-])C=CC3=C([O-])[O-])c3ccccc3)c2[O-])n1.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H28FN9O12S3.Cu.3Na/c1-2-52(43,44)13-12-51-11-10-31-28-33-27(30)34-29(35-28)32-22-15-19(54(48,49)50)16-23(24(22)40)37-39-25(17-6-4-3-5-7-17)38-36-21-14-18(53(45,46)47)8-9-20(21)26(41)42;;;;/h2-9,14-16,40-42H,1,10-13H2,(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;+2;3*+1/p-5/b36-21?,38-25?,39-37+
• InChIKey: HXYVZTNWRWZXKC-LZFNVGPFSA-I
• XLogP: -9.45
• TPSA: 339.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.27
LogP ≤ 5	-9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate?

The IUPAC name of copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate (CID 171039505) is copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate.

What is the SMILES notation for copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate?

The canonical SMILES for copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate is C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)[O-])cc(/N=N/C(=NN=C3C=C(S(=O)(=O)[O-])C=CC3=C([O-])[O-])c3ccccc3)c2[O-])n1.[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate?

The InChIKey is HXYVZTNWRWZXKC-LZFNVGPFSA-I. The full InChI is InChI=1S/C29H28FN9O12S3.Cu.3Na/c1-2-52(43,44)13-12-51-11-10-31-28-33-27(30)34-29(35-28)32-22-15-19(54(48,49)50)16-23(24(22)40)37-39-25(17-6-4-3-5-7-17)38-36-21-14-18(53(45,46)47)8-9-20(21)26(41)42;;;;/h2-9,14-16,40-42H,1,10-13H2,(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;+2;3*+1/p-5/b36-21?,38-25?,39-37+;;;;.

What are the key properties of copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate?

copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate has a molecular weight of 937.27 g/mol, XLogP of -9.45, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;3-[[N-[[6-(dioxidomethylidene)-3-sulfonatocyclohexa-2,4-dien-1-ylidene]amino]-C-phenylcarbonimidoyl]diazenyl]-5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-oxidobenzenesulfonate is sourced from PubChem (CID 171039505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).