copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide

C12H19CuN5S+2 — CID 135469005

IUPACcopper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=C(C)c1ncc[nH]1)N1CCCCCC1
InChIInChI=1S/C12H19N5S.Cu/c1-10(11-13-6-7-14-11)15-16-12(18)17-8-4-2-3-5-9-17;/h6-7H,2-5,8-9H2,1H3,(H2,13,14,15,16,18);/q;+2
InChIKeyFEXLFMRMHPNIAO-UHFFFAOYSA-N
MW328.93 g/mol
LogP1.75
Rot. Bonds2

About copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide

copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide (PubChem CID 135469005) has the molecular formula C12H19CuN5S+2 and a molecular weight of 328.93 g/mol. Its IUPAC name is copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide.

Molecular Properties

Compound Namecopper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide
PubChem CID135469005
Molecular FormulaC12H19CuN5S+2
Molecular Weight328.93 g/mol
Exact Mass328.06
IUPAC Namecopper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=C(C)c1ncc[nH]1)N1CCCCCC1
InChIInChI=1S/C12H19N5S.Cu/c1-10(11-13-6-7-14-11)15-16-12(18)17-8-4-2-3-5-9-17;/h6-7H,2-5,8-9H2,1H3,(H2,13,14,15,16,18);/q;+2
InChIKeyFEXLFMRMHPNIAO-UHFFFAOYSA-N
XLogP1.75
TPSA58.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
CID 3433907
copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3764126
(Z)-1-(1H-imidazol-2-yl)ethylidenehydrazine
CID 137270945
1-(1H-imidazol-2-yl)-2-piperidin-1-ylethanone
CID 126736798
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
copper;copper;bis([1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethylamino]-[piperidin-1-yl(sulfoniumylidene)methyl]azanide)
CID 6849235
1H-imidazol-2-yl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 175064388
2-[(Z)-but-2-en-2-yl]-1H-imidazole
CID 169206426
1H-imidazole-2-carbothioamide
CID 18521648
N-prop-1-en-2-yl-1H-imidazol-2-amine
CID 142057882
1H-imidazol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 126821129
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254

Frequently Asked Questions

What is the IUPAC name of copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide?
The IUPAC name of copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide (CID 135469005) is copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide.
What is the SMILES notation for copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide?
The canonical SMILES for copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide is [Cu+2].[H]/[S+]=C(/[N-]N=C(C)c1ncc[nH]1)N1CCCCCC1.
What is the InChIKey of copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide?
The InChIKey is FEXLFMRMHPNIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S.Cu/c1-10(11-13-6-7-14-11)15-16-12(18)17-8-4-2-3-5-9-17;/h6-7H,2-5,8-9H2,1H3,(H2,13,14,15,16,18);/q;+2.
What are the key properties of copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide?
copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide has a molecular weight of 328.93 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper [azepan-1-yl(sulfoniumylidene)methyl]-[1-(1H-imidazol-2-yl)ethylideneamino]azanide is sourced from PubChem (CID 135469005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).