zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)

C20H28N4O4S2Zn+2 — CID 3640101

IUPACzinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)
SMILES[H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[Zn+2]
InChIInChI=1S/2C10H14N2O2S.Zn/c2*13-8-7-3-1-5-11(7)9(14)10(15)4-2-6-12(8)10;/h2*7,15H,1-6H2;/q;;+2
InChIKeyCYTINLJCKKFENH-UHFFFAOYSA-N
MW517.99 g/mol
LogP-0.34
Rot. Bonds

About zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)

zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate) (PubChem CID 3640101) has the molecular formula C20H28N4O4S2Zn+2 and a molecular weight of 517.99 g/mol. Its IUPAC name is zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate).

Molecular Properties

Compound Namezinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)
PubChem CID3640101
Molecular FormulaC20H28N4O4S2Zn+2
Molecular Weight517.99 g/mol
Exact Mass516.08
IUPAC Namezinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)
SMILES[H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[Zn+2]
InChIInChI=1S/2C10H14N2O2S.Zn/c2*13-8-7-3-1-5-11(7)9(14)10(15)4-2-6-12(8)10;/h2*7,15H,1-6H2;/q;;+2
InChIKeyCYTINLJCKKFENH-UHFFFAOYSA-N
XLogP-0.34
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 163112483
2-(1-methylcyclopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944728
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
2-(1-methylcyclopentyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944933
(8aS)-spiro[2,3,7,8a-tetrahydro-1H-indolizine-6,1'-cyclohexane]-5,8-dione
CID 58560734
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
3-ethyl-2-(1-methylcyclopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944865
(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124726394
2-cyclopropyl-3-propan-2-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932805
2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918557

Frequently Asked Questions

What is the IUPAC name of zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)?
The IUPAC name of zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate) (CID 3640101) is zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate).
What is the SMILES notation for zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)?
The canonical SMILES for zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate) is [H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[H]/[O+]=C1\N2CCCC2C(=O)N2CCCC12[S-].[Zn+2].
What is the InChIKey of zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)?
The InChIKey is CYTINLJCKKFENH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14N2O2S.Zn/c2*13-8-7-3-1-5-11(7)9(14)10(15)4-2-6-12(8)10;/h2*7,15H,1-6H2;/q;;+2.
What are the key properties of zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate)?
zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate) has a molecular weight of 517.99 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(8-oxo-2-oxoniumylidene-1,7-diazatricyclo[7.3.0.03,7]dodecane-3-thiolate) is sourced from PubChem (CID 3640101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).