copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

C18H15CuN3O11S3 — CID 170845023

About copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 170845023) has the molecular formula C18H15CuN3O11S3 and a molecular weight of 609.08 g/mol. Its IUPAC name is copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

• Compound Name: copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
• PubChem CID: 170845023
• Molecular Formula: C18H15CuN3O11S3
• Molecular Weight: 609.08 g/mol
• Exact Mass: 607.92
• IUPAC Name: copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
• SMILES: Nc1ccc2c([O-])c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3[O-])c(S(=O)(=O)O)cc2c1.[Cu+2]
• InChI: InChI=1S/C18H17N3O11S3.Cu/c19-11-1-3-13-10(7-11)8-16(34(26,27)28)17(18(13)23)21-20-14-4-2-12(9-15(14)22)33(24,25)6-5-32-35(29,30)31;/h1-4,7-9,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31);/q;+2/p-2/b21-20+
• InChIKey: VYSJDRDKBLQZQO-ANVLNOONSA-L
• XLogP: 0.82
• TPSA: 248.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?

The IUPAC name of copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (CID 170845023) is copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

What is the SMILES notation for copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?

The canonical SMILES for copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is Nc1ccc2c([O-])c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3[O-])c(S(=O)(=O)O)cc2c1.[Cu+2].

What is the InChIKey of copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?

The InChIKey is VYSJDRDKBLQZQO-ANVLNOONSA-L. The full InChI is InChI=1S/C18H17N3O11S3.Cu/c19-11-1-3-13-10(7-11)8-16(34(26,27)28)17(18(13)23)21-20-14-4-2-12(9-15(14)22)33(24,25)6-5-32-35(29,30)31;/h1-4,7-9,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31);/q;+2/p-2/b21-20+;.

What are the key properties of copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?

copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 609.08 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-amino-2-[[2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 170845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).