copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide

C13H18CuN4S+2 — CID 3764126

IUPACcopper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=Cc1ccccn1)N1CCCCCC1
InChIInChI=1S/C13H18N4S.Cu/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,14,16,18);/q;+2
InChIKeyOKIOINCUYKLYRO-UHFFFAOYSA-N
MW325.93 g/mol
LogP2.03
Rot. Bonds2

About copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide

copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide (PubChem CID 3764126) has the molecular formula C13H18CuN4S+2 and a molecular weight of 325.93 g/mol. Its IUPAC name is copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide.

Molecular Properties

Compound Namecopper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
PubChem CID3764126
Molecular FormulaC13H18CuN4S+2
Molecular Weight325.93 g/mol
Exact Mass325.05
IUPAC Namecopper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=Cc1ccccn1)N1CCCCCC1
InChIInChI=1S/C13H18N4S.Cu/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,14,16,18);/q;+2
InChIKeyOKIOINCUYKLYRO-UHFFFAOYSA-N
XLogP2.03
TPSA42.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.93
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
CID 16678006
[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
CID 3433907
copper [(benzylamino)-sulfoniumylidenemethyl]-(pyridin-2-ylmethylideneamino)azanide
CID 135401859
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
CID 3344493
chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate
CID 42597313
dichlorocopper;[diethylamino(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3389171
[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
CID 3904172
2-(2-piperidin-1-yl-2-pyridin-3-ylethenyl)pyridine
CID 4601342
zinc bis(phenyl-[(Z)-pyridin-2-ylmethylideneamino]azanide)
CID 139168715
manganese(2+);pyridin-2-yl-(pyridin-2-ylmethylideneamino)azanide
CID 3585581
copper [[methyl(2-pyridin-2-ylethyl)amino]-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide
CID 5235739
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580

Frequently Asked Questions

What is the IUPAC name of copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide?
The IUPAC name of copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide (CID 3764126) is copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide.
What is the SMILES notation for copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide?
The canonical SMILES for copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide is [Cu+2].[H]/[S+]=C(/[N-]N=Cc1ccccn1)N1CCCCCC1.
What is the InChIKey of copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide?
The InChIKey is OKIOINCUYKLYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S.Cu/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,14,16,18);/q;+2.
What are the key properties of copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide?
copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide has a molecular weight of 325.93 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide is sourced from PubChem (CID 3764126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).