copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate

C24H10ClCuF2N7Na4O12S3 — CID 170840364

About copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate

copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate (PubChem CID 170840364) has the molecular formula C24H10ClCuF2N7Na4O12S3 and a molecular weight of 913.54 g/mol. Its IUPAC name is copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate.

Molecular Properties

• Compound Name: copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate
• PubChem CID: 170840364
• Molecular Formula: C24H10ClCuF2N7Na4O12S3
• Molecular Weight: 913.54 g/mol
• Exact Mass: 911.81
• IUPAC Name: copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(/N=N/C(=NN=C2C=CC(Nc3nc(F)nc(F)c3Cl)=CC2=C([O-])[O-])c2ccccc2S(=O)(=O)[O-])c([O-])c(S(=O)(=O)[O-])c1.[Cu+2].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H16ClF2N7O12S3.Cu.4Na/c25-18-20(26)29-24(27)30-22(18)28-10-5-6-14(13(7-10)23(36)37)31-33-21(12-3-1-2-4-16(12)48(41,42)43)34-32-15-8-11(47(38,39)40)9-17(19(15)35)49(44,45)46;;;;;/h1-9,35-37H,(H,28,29,30)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;;/q;+2;4*+1/p-6/b31-14?,33-21?,34-32+
• InChIKey: OVCZAPZYXFTXHB-OWETZUFYSA-H
• XLogP: -12.41
• TPSA: 328.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.54
LogP ≤ 5	-12.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate?

The IUPAC name of copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate (CID 170840364) is copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate.

What is the SMILES notation for copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate?

The canonical SMILES for copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate is O=S(=O)([O-])c1cc(/N=N/C(=NN=C2C=CC(Nc3nc(F)nc(F)c3Cl)=CC2=C([O-])[O-])c2ccccc2S(=O)(=O)[O-])c([O-])c(S(=O)(=O)[O-])c1.[Cu+2].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate?

The InChIKey is OVCZAPZYXFTXHB-OWETZUFYSA-H. The full InChI is InChI=1S/C24H16ClF2N7O12S3.Cu.4Na/c25-18-20(26)29-24(27)30-22(18)28-10-5-6-14(13(7-10)23(36)37)31-33-21(12-3-1-2-4-16(12)48(41,42)43)34-32-15-8-11(47(38,39)40)9-17(19(15)35)49(44,45)46;;;;;/h1-9,35-37H,(H,28,29,30)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;;/q;+2;4*+1/p-6/b31-14?,33-21?,34-32+;;;;;.

What are the key properties of copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate?

copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate has a molecular weight of 913.54 g/mol, XLogP of -12.41, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for copper;tetrasodium;5-[[N-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-6-(dioxidomethylidene)cyclohexa-2,4-dien-1-ylidene]amino]-C-(2-sulfonatophenyl)carbonimidoyl]diazenyl]-4-oxidobenzene-1,3-disulfonate is sourced from PubChem (CID 170840364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).