copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate

C18H17CuN3O12S3 — CID 170853751

IUPACcopper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate
SMILESCC([O-])=C(/N=N/c1ccc(S(=O)(=O)O)cc1[O-])C(=O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Cu+2]
InChIInChI=1S/C18H19N3O12S3.Cu/c1-11(22)17(21-20-15-7-6-14(10-16(15)23)35(27,28)29)18(24)19-12-2-4-13(5-3-12)34(25,26)9-8-33-36(30,31)32;/h2-7,10,22-23H,8-9H2,1H3,(H,19,24)(H,27,28,29)(H,30,31,32);/q;+2/p-2/b17-11?,21-20+;
InChIKeyAOKDAOSCEQWULP-RRYKCLPISA-L
MW627.09 g/mol
LogP-0.09
Rot. Bonds10

About copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate

copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate (PubChem CID 170853751) has the molecular formula C18H17CuN3O12S3 and a molecular weight of 627.09 g/mol. Its IUPAC name is copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate.

Molecular Properties

Compound Namecopper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate
PubChem CID170853751
Molecular FormulaC18H17CuN3O12S3
Molecular Weight627.09 g/mol
Exact Mass625.93
IUPAC Namecopper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate
SMILESCC([O-])=C(/N=N/c1ccc(S(=O)(=O)O)cc1[O-])C(=O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Cu+2]
InChIInChI=1S/C18H19N3O12S3.Cu/c1-11(22)17(21-20-15-7-6-14(10-16(15)23)35(27,28)29)18(24)19-12-2-4-13(5-3-12)34(25,26)9-8-33-36(30,31)32;/h2-7,10,22-23H,8-9H2,1H3,(H,19,24)(H,27,28,29)(H,30,31,32);/q;+2/p-2/b17-11?,21-20+;
InChIKeyAOKDAOSCEQWULP-RRYKCLPISA-L
XLogP-0.09
TPSA252.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate?
The IUPAC name of copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate (CID 170853751) is copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate.
What is the SMILES notation for copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate?
The canonical SMILES for copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate is CC([O-])=C(/N=N/c1ccc(S(=O)(=O)O)cc1[O-])C(=O)Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Cu+2].
What is the InChIKey of copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate?
The InChIKey is AOKDAOSCEQWULP-RRYKCLPISA-L. The full InChI is InChI=1S/C18H19N3O12S3.Cu/c1-11(22)17(21-20-15-7-6-14(10-16(15)23)35(27,28)29)18(24)19-12-2-4-13(5-3-12)34(25,26)9-8-33-36(30,31)32;/h2-7,10,22-23H,8-9H2,1H3,(H,19,24)(H,27,28,29)(H,30,31,32);/q;+2/p-2/b17-11?,21-20+;.
What are the key properties of copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate?
copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate has a molecular weight of 627.09 g/mol, XLogP of -0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate is sourced from PubChem (CID 170853751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).