zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc

C57H87N3O15Zn4-2 — CID 162293118

IUPACzinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc
SMILESCN(C)CCO.CN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/4C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.4Zn/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;/h4*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;;;;/q;;;;;;;;;4*-1;;;;+2
InChIKeyCXJWHXVVJCSDBR-UHFFFAOYSA-N
MW1315.89 g/mol
LogP5.82
Rot. Bonds11

About zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc

zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc (PubChem CID 162293118) has the molecular formula C57H87N3O15Zn4-2 and a molecular weight of 1315.89 g/mol. Its IUPAC name is zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc.

Molecular Properties

Compound Namezinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc
PubChem CID162293118
Molecular FormulaC57H87N3O15Zn4-2
Molecular Weight1315.89 g/mol
Exact Mass1309.33
IUPAC Namezinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc
SMILESCN(C)CCO.CN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn]
InChIInChI=1S/4C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.4Zn/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;/h4*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;;;;/q;;;;;;;;;4*-1;;;;+2
InChIKeyCXJWHXVVJCSDBR-UHFFFAOYSA-N
XLogP5.82
TPSA306.85 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.89
LogP ≤ 55.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

Dicopper;bis(2-hydroxyethyl(dimethyl)azanium);hexabenzoate
CID 139054616
ZINC;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
CID 59958821
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;1-phenylethanol;tris(phenylmethanediol);ZINC;hydrate
CID 162282528

Frequently Asked Questions

What is the IUPAC name of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc?
The IUPAC name of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc (CID 162293118) is zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc.
What is the SMILES notation for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc?
The canonical SMILES for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc is CN(C)CCO.CN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OC(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;tetrakis(phenylmethanediol);zinc?
The InChIKey is CXJWHXVVJCSDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8O2.2C7H6O2.2C4H11NO.C3H9NO.4CH3.4Zn/c6*8-7(9)6-4-2-1-3-5-6;2*1-5(2)3-4-6;1-4(2)3-5;;;;;;;;/h4*1-5,7-9H;2*1-5H,(H,8,9);2*6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;;;;/q;;;;;;;;;4*-1;;;;+2.
What are the key properties of zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc?
zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc has a molecular weight of 1315.89 g/mol, XLogP of 5.82, 11 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);zinc is sourced from PubChem (CID 162293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).