zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate

C57H91N3O14Zn4-2 — CID 162275187

IUPACzinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate
SMILESCCCN(C)C.CN(C)CCO.CN(C)CO.O.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].c1ccccc1
InChIInChI=1S/3C7H8O2.2C7H6O2.C6H6.C5H13N.C4H11NO.C3H9NO.4CH3.2H2O.4Zn/c5*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4-5-6(2)3;1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;;/h3*1-5,7-9H;2*1-5H,(H,8,9);1-6H;4-5H2,1-3H3;6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;2*1H2;;;;/q;;;;;;;;;4*-1;;;;;;+2
InChIKeyUGAJWSABCUMLND-UHFFFAOYSA-N
MW1303.92 g/mol
LogP6.60
Rot. Bonds10

About zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate

zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate (PubChem CID 162275187) has the molecular formula C57H91N3O14Zn4-2 and a molecular weight of 1303.92 g/mol. Its IUPAC name is zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate.

Molecular Properties

Compound Namezinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate
PubChem CID162275187
Molecular FormulaC57H91N3O14Zn4-2
Molecular Weight1303.92 g/mol
Exact Mass1297.37
IUPAC Namezinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate
SMILESCCCN(C)C.CN(C)CCO.CN(C)CO.O.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].c1ccccc1
InChIInChI=1S/3C7H8O2.2C7H6O2.C6H6.C5H13N.C4H11NO.C3H9NO.4CH3.2H2O.4Zn/c5*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4-5-6(2)3;1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;;/h3*1-5,7-9H;2*1-5H,(H,8,9);1-6H;4-5H2,1-3H3;6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;2*1H2;;;;/q;;;;;;;;;4*-1;;;;;;+2
InChIKeyUGAJWSABCUMLND-UHFFFAOYSA-N
XLogP6.60
TPSA309.16 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.92
LogP ≤ 56.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate 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 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;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;1-phenylethanol;tris(phenylmethanediol);ZINC;hydrate
CID 162282528
ZINC;benzoic acid;carbanide;bis(2-(dimethylamino)ethanol);dimethylaminomethanol;tetrakis(phenylmethanediol);ZINC
CID 162293118

Frequently Asked Questions

What is the IUPAC name of zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate?
The IUPAC name of zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate (CID 162275187) is zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate.
What is the SMILES notation for zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate?
The canonical SMILES for zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate is CCCN(C)C.CN(C)CCO.CN(C)CO.O.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].c1ccccc1.
What is the InChIKey of zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate?
The InChIKey is UGAJWSABCUMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O2.2C7H6O2.C6H6.C5H13N.C4H11NO.C3H9NO.4CH3.2H2O.4Zn/c5*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4-5-6(2)3;1-5(2)3-4-6;1-4(2)3-5;;;;;;;;;;/h3*1-5,7-9H;2*1-5H,(H,8,9);1-6H;4-5H2,1-3H3;6H,3-4H2,1-2H3;5H,3H2,1-2H3;4*1H3;2*1H2;;;;/q;;;;;;;;;4*-1;;;;;;+2.
What are the key properties of zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate?
zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate has a molecular weight of 1303.92 g/mol, XLogP of 6.60, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzene;benzoic acid;carbanide;2-(dimethylamino)ethanol;dimethylaminomethanol;N,N-dimethylpropan-1-amine;tris(phenylmethanediol);zinc;dihydrate is sourced from PubChem (CID 162275187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).