copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)

C28H38Cu2N6O2S2+2 — CID 6849235

IUPACcopper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)
SMILES[Cu+2].[Cu].[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1.[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1
InChIInChI=1S/2C14H19N3OS.2Cu/c2*1-11(12-7-3-4-8-13(12)18)15-16-14(19)17-9-5-2-6-10-17;;/h2*3-4,7-8H,2,5-6,9-10H2,1H3,(H2,15,16,18,19);;/q;;;+2
InChIKeyQDGMUKAKJDFNPX-UHFFFAOYSA-N
MW681.88 g/mol
LogP3.37
Rot. Bonds4

About copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)

copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide) (PubChem CID 6849235) has the molecular formula C28H38Cu2N6O2S2+2 and a molecular weight of 681.88 g/mol. Its IUPAC name is copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide).

Molecular Properties

Compound Namecopper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)
PubChem CID6849235
Molecular FormulaC28H38Cu2N6O2S2+2
Molecular Weight681.88 g/mol
Exact Mass680.11
IUPAC Namecopper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)
SMILES[Cu+2].[Cu].[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1.[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1
InChIInChI=1S/2C14H19N3OS.2Cu/c2*1-11(12-7-3-4-8-13(12)18)15-16-14(19)17-9-5-2-6-10-17;;/h2*3-4,7-8H,2,5-6,9-10H2,1H3,(H2,15,16,18,19);;/q;;;+2
InChIKeyQDGMUKAKJDFNPX-UHFFFAOYSA-N
XLogP3.37
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide
CID 135469005
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
N-ethylethanamine;1-piperidin-1-ylethanone
CID 143658502
2-hydroxyimino-1-piperidin-1-ylpropan-1-one
CID 71404866
3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]cyclopent-2-en-1-one
CID 113453189
1-(azetidin-1-yl)ethanone
CID 14061673
1-acetylazonan-2-one
CID 19035113
propane;1-pyrrolidin-1-ylethanone
CID 143432619
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
1-acetylazepan-2-one;methane
CID 158348937
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
iron(3+);tris(pyrrolidin-1-yl(sulfoniumylidene)methanethiolate)
CID 3305117

Frequently Asked Questions

What is the IUPAC name of copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)?
The IUPAC name of copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide) (CID 6849235) is copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide).
What is the SMILES notation for copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)?
The canonical SMILES for copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide) is [Cu+2].[Cu].[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1.[H]/[S+]=C(/[N-]NC(C)=C1C=CC=CC1=O)N1CCCCC1.
What is the InChIKey of copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)?
The InChIKey is QDGMUKAKJDFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19N3OS.2Cu/c2*1-11(12-7-3-4-8-13(12)18)15-16-14(19)17-9-5-2-6-10-17;;/h2*3-4,7-8H,2,5-6,9-10H2,1H3,(H2,15,16,18,19);;/q;;;+2.
What are the key properties of copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)?
copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide) has a molecular weight of 681.88 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide) is sourced from PubChem (CID 6849235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).