dizinc;bis(octadecanoate);urea;dichloride

C37H74Cl2N2O5Zn2 — CID 174833179

IUPACdizinc;bis(octadecanoate);urea;dichloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].NC(N)=O.[Cl-].[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C18H36O2.CH4N2O.2ClH.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;;/h2*2-17H2,1H3,(H,19,20);(H4,2,3,4);2*1H;;/q;;;;;2*+2/p-4
InChIKeyNQDLRDDYVLHCEP-UHFFFAOYSA-J
MW828.69 g/mol
LogP3.02
Rot. Bonds32

About dizinc;bis(octadecanoate);urea;dichloride

dizinc;bis(octadecanoate);urea;dichloride (PubChem CID 174833179) has the molecular formula C37H74Cl2N2O5Zn2 and a molecular weight of 828.69 g/mol. Its IUPAC name is dizinc;bis(octadecanoate);urea;dichloride.

Molecular Properties

Compound Namedizinc;bis(octadecanoate);urea;dichloride
PubChem CID174833179
Molecular FormulaC37H74Cl2N2O5Zn2
Molecular Weight828.69 g/mol
Exact Mass824.36
IUPAC Namedizinc;bis(octadecanoate);urea;dichloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].NC(N)=O.[Cl-].[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C18H36O2.CH4N2O.2ClH.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;;/h2*2-17H2,1H3,(H,19,20);(H4,2,3,4);2*1H;;/q;;;;;2*+2/p-4
InChIKeyNQDLRDDYVLHCEP-UHFFFAOYSA-J
XLogP3.02
TPSA149.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dizinc bis(octadecanoate)
CID 21187064
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
dicalcium;octadecanoate;chloride
CID 161460201
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
magnesium;octanoate;chloride
CID 172837629
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
aminoazanium;decanoate
CID 158292126

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(octadecanoate);urea;dichloride?
The IUPAC name of dizinc;bis(octadecanoate);urea;dichloride (CID 174833179) is dizinc;bis(octadecanoate);urea;dichloride.
What is the SMILES notation for dizinc;bis(octadecanoate);urea;dichloride?
The canonical SMILES for dizinc;bis(octadecanoate);urea;dichloride is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].NC(N)=O.[Cl-].[Cl-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(octadecanoate);urea;dichloride?
The InChIKey is NQDLRDDYVLHCEP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H36O2.CH4N2O.2ClH.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;;/h2*2-17H2,1H3,(H,19,20);(H4,2,3,4);2*1H;;/q;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(octadecanoate);urea;dichloride?
dizinc;bis(octadecanoate);urea;dichloride has a molecular weight of 828.69 g/mol, XLogP of 3.02, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(octadecanoate);urea;dichloride is sourced from PubChem (CID 174833179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).