zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate

C58H91N3O15Zn4-2 — CID 162282528

IUPACzinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate
SMILESCC(O)c1ccccc1.CN(C)CCO.CN(C)CCO.CN(C)CO.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/C8H10O.3C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.H2O.4Zn/c1-7(9)8-5-3-2-4-6-8;5*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;/h2-7,9H,1H3;3*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;1H2;;;;/q;;;;;;;;;4*-1;;;;;+2
InChIKeyXONOWCBSWYLLOR-UHFFFAOYSA-N
MW1331.93 g/mol
LogP6.06
Rot. Bonds11

About zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate

zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate (PubChem CID 162282528) has the molecular formula C58H91N3O15Zn4-2 and a molecular weight of 1331.93 g/mol. Its IUPAC name is zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate.

Molecular Properties

Compound Namezinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate
PubChem CID162282528
Molecular FormulaC58H91N3O15Zn4-2
Molecular Weight1331.93 g/mol
Exact Mass1325.36
IUPAC Namezinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate
SMILESCC(O)c1ccccc1.CN(C)CCO.CN(C)CCO.CN(C)CO.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/C8H10O.3C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.H2O.4Zn/c1-7(9)8-5-3-2-4-6-8;5*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;/h2-7,9H,1H3;3*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;1H2;;;;/q;;;;;;;;;4*-1;;;;;+2
InChIKeyXONOWCBSWYLLOR-UHFFFAOYSA-N
XLogP6.06
TPSA318.12 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.93
LogP ≤ 56.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ZINC;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
CID 59972800
ZINC;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);ZINC;hydrate
CID 159045763
zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate
CID 162275187
ZINC;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);ZINC
CID 162293118
Benzoic acid;benzyl-(2-hydroxydodecyl)-dimethylazanium;benzoate
CID 173277350
Benzene;benzoic acid;octane-1,1-diol
CID 174496266

Frequently Asked Questions

What is the IUPAC name of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate?
The IUPAC name of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate (CID 162282528) is zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate.
What is the SMILES notation for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate?
The canonical SMILES for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate is CC(O)c1ccccc1.CN(C)CCO.CN(C)CCO.CN(C)CO.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn].
What is the InChIKey of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate?
The InChIKey is XONOWCBSWYLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.3C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.H2O.4Zn/c1-7(9)8-5-3-2-4-6-8;5*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;/h2-7,9H,1H3;3*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;1H2;;;;/q;;;;;;;;;4*-1;;;;;+2.
What are the key properties of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate?
zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate has a molecular weight of 1331.93 g/mol, XLogP of 6.06, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);zinc;hydrate is sourced from PubChem (CID 162282528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).