bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper

C28H26CuN6S4 — CID 3344493

IUPACbis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
SMILES[Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1
InChIInChI=1S/2C14H13N3S2.Cu/c2*18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;/h2*1-10H,11H2,(H,15,17,18);
InChIKeyNGZIBYXNJZUJIZ-UHFFFAOYSA-N
MW638.37 g/mol
LogP6.18
Rot. Bonds8

About bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper

bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper (PubChem CID 3344493) has the molecular formula C28H26CuN6S4 and a molecular weight of 638.37 g/mol. Its IUPAC name is bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper.

Molecular Properties

Compound Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
PubChem CID3344493
Molecular FormulaC28H26CuN6S4
Molecular Weight638.37 g/mol
Exact Mass637.04
IUPAC Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
SMILES[Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1
InChIInChI=1S/2C14H13N3S2.Cu/c2*18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;/h2*1-10H,11H2,(H,15,17,18);
InChIKeyNGZIBYXNJZUJIZ-UHFFFAOYSA-N
XLogP6.18
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.37
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
CID 3904172
copper [(benzylamino)-sulfoniumylidenemethyl]-(pyridin-2-ylmethylideneamino)azanide
CID 135401859
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
CID 5016029
dichlorocopper;[diethylamino(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3389171
[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
CID 16678006
copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3764126
N-(2-phenylethyl)-1-pyridin-2-ylmethanimine
CID 15790389
zinc bis(phenyl-[(Z)-pyridin-2-ylmethylideneamino]azanide)
CID 139168715
copper [[methyl(2-pyridin-2-ylethyl)amino]-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide
CID 5235739
manganese(2+);pyridin-2-yl-(pyridin-2-ylmethylideneamino)azanide
CID 3585581
N-methyl-2-(pyridin-2-ylmethylideneamino)ethanamine
CID 101461429
N-propyl-1-pyridin-2-ylmethanimine
CID 11205848

Frequently Asked Questions

What is the IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper?
The IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper (CID 3344493) is bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper.
What is the SMILES notation for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper?
The canonical SMILES for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper is [Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1.
What is the InChIKey of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper?
The InChIKey is NGZIBYXNJZUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N3S2.Cu/c2*18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;/h2*1-10H,11H2,(H,15,17,18);.
What are the key properties of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper?
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper has a molecular weight of 638.37 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper is sourced from PubChem (CID 3344493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).