copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate

C21H16CuN3Na3O16S4 — CID 170846346

About copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate

copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate (PubChem CID 170846346) has the molecular formula C21H16CuN3Na3O16S4 and a molecular weight of 827.15 g/mol. Its IUPAC name is copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate.

Molecular Properties

• Compound Name: copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate
• PubChem CID: 170846346
• Molecular Formula: C21H16CuN3Na3O16S4
• Molecular Weight: 827.15 g/mol
• Exact Mass: 825.84
• IUPAC Name: copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=C(\C)[O-])c3c2[O-])c([O-])cc1S(=O)(=O)CCOS(=O)(=O)O.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H21N3O16S4.Cu.3Na/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38;;;;/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;;/q;+2;3*+1/p-5/b24-23+
• InChIKey: RAAKPXFWFMUMOY-HHFSKNRISA-I
• XLogP: -9.77
• TPSA: 327.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.15
LogP ≤ 5	-9.77
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate?

The IUPAC name of copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate (CID 170846346) is copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate.

What is the SMILES notation for copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate?

The canonical SMILES for copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate is COc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=C(\C)[O-])c3c2[O-])c([O-])cc1S(=O)(=O)CCOS(=O)(=O)O.[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate?

The InChIKey is RAAKPXFWFMUMOY-HHFSKNRISA-I. The full InChI is InChI=1S/C21H21N3O16S4.Cu.3Na/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38;;;;/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;;/q;+2;3*+1/p-5/b24-23+;;;;.

What are the key properties of copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate?

copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate has a molecular weight of 827.15 g/mol, XLogP of -9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate is sourced from PubChem (CID 170846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).