dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate

C34H18Cu2N6NaO18S6-3 — CID 54608078

About dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate

dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 54608078) has the molecular formula C34H18Cu2N6NaO18S6-3 and a molecular weight of 1141.03 g/mol. Its IUPAC name is dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 54608078
• Molecular Formula: C34H18Cu2N6NaO18S6-3
• Molecular Weight: 1141.03 g/mol
• Exact Mass: 1138.75
• IUPAC Name: dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: [Cu+2].[Cu+2].[NH-]c1c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4[NH-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12.[Na+]
• InChI: InChI=1S/C34H24N6O18S6.2Cu.Na/c35-33-23(15-29(63(53,54)55)21-3-1-5-25(31(21)33)59(41,42)43)39-37-19-11-9-17(27(13-19)61(47,48)49)7-8-18-10-12-20(14-28(18)62(50,51)52)38-40-24-16-30(64(56,57)58)22-4-2-6-26(60(44,45)46)32(22)34(24)36;;;/h1-16,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;/q-2;2*+2;+1/p-6/b8-7+,39-37+,40-38+
• InChIKey: OLHIAKAIPWRALY-FWTUUCCESA-H
• XLogP: 2.79
• TPSA: 440.24 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.03
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate (CID 54608078) is dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate.

What is the SMILES notation for dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate?

The canonical SMILES for dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate is [Cu+2].[Cu+2].[NH-]c1c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4[NH-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12.[Na+].

What is the InChIKey of dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate?

The InChIKey is OLHIAKAIPWRALY-FWTUUCCESA-H. The full InChI is InChI=1S/C34H24N6O18S6.2Cu.Na/c35-33-23(15-29(63(53,54)55)21-3-1-5-25(31(21)33)59(41,42)43)39-37-19-11-9-17(27(13-19)61(47,48)49)7-8-18-10-12-20(14-28(18)62(50,51)52)38-40-24-16-30(64(56,57)58)22-4-2-6-26(60(44,45)46)32(22)34(24)36;;;/h1-16,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;/q-2;2*+2;+1/p-6/b8-7+,39-37+,40-38+;;;.

What are the key properties of dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate?

dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 1141.03 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 54608078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).