zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride

C14H31ClN3O4Zn2- — CID 139066503

IUPACzinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride
SMILESCCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].CCNCC.[Cl-].[Zn+2].[Zn]
InChIInChI=1S/2C5H11NO2.C4H11N.ClH.2Zn/c2*1-3-6(4-2)5(7)8;1-3-5-4-2;;;/h2*3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3;1H;;/q;;;;;+2/p-3
InChIKeyIWVDWJRJWUQHDS-UHFFFAOYSA-K
MW471.65 g/mol
LogP-3.04
Rot. Bonds6

About zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride

zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride (PubChem CID 139066503) has the molecular formula C14H31ClN3O4Zn2- and a molecular weight of 471.65 g/mol. Its IUPAC name is zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride.

Molecular Properties

Compound Namezinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride
PubChem CID139066503
Molecular FormulaC14H31ClN3O4Zn2-
Molecular Weight471.65 g/mol
Exact Mass468.06
IUPAC Namezinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride
SMILESCCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].CCNCC.[Cl-].[Zn+2].[Zn]
InChIInChI=1S/2C5H11NO2.C4H11N.ClH.2Zn/c2*1-3-6(4-2)5(7)8;1-3-5-4-2;;;/h2*3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3;1H;;/q;;;;;+2/p-3
InChIKeyIWVDWJRJWUQHDS-UHFFFAOYSA-K
XLogP-3.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride?
The IUPAC name of zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride (CID 139066503) is zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride.
What is the SMILES notation for zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride?
The canonical SMILES for zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride is CCN(CC)C(=O)[O-].CCN(CC)C(=O)[O-].CCNCC.[Cl-].[Zn+2].[Zn].
What is the InChIKey of zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride?
The InChIKey is IWVDWJRJWUQHDS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C5H11NO2.C4H11N.ClH.2Zn/c2*1-3-6(4-2)5(7)8;1-3-5-4-2;;;/h2*3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3;1H;;/q;;;;;+2/p-3.
What are the key properties of zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride?
zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride has a molecular weight of 471.65 g/mol, XLogP of -3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride is sourced from PubChem (CID 139066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).