zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol

C21H32N2O6Zn+2 — CID 59958821

IUPACzinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
SMILESCN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zn+2]
InChIInChI=1S/2C7H6O2.C4H11NO.C3H9NO.Zn/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6;1-4(2)3-5;/h2*1-5H,(H,8,9);6H,3-4H2,1-2H3;5H,3H2,1-2H3;/q;;;;+2
InChIKeyBYMBJWWPSULHCV-UHFFFAOYSA-N
MW473.89 g/mol
LogP1.81
Rot. Bonds5

About zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol

zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol (PubChem CID 59958821) has the molecular formula C21H32N2O6Zn+2 and a molecular weight of 473.89 g/mol. Its IUPAC name is zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol.

Molecular Properties

Compound Namezinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
PubChem CID59958821
Molecular FormulaC21H32N2O6Zn+2
Molecular Weight473.89 g/mol
Exact Mass472.15
IUPAC Namezinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
SMILESCN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zn+2]
InChIInChI=1S/2C7H6O2.C4H11NO.C3H9NO.Zn/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6;1-4(2)3-5;/h2*1-5H,(H,8,9);6H,3-4H2,1-2H3;5H,3H2,1-2H3;/q;;;;+2
InChIKeyBYMBJWWPSULHCV-UHFFFAOYSA-N
XLogP1.81
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;methanol
CID 67901482
benzoic acid;butane-1,3-diol
CID 66626965
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
benzoic acid;2-chloroethanol
CID 86108582
benzoic acid;methanamine
CID 158244769
Benzoic acid--(dimethylsilyl)methanol (1/1)
CID 86245647
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol?
The IUPAC name of zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol (CID 59958821) is zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol.
What is the SMILES notation for zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol?
The canonical SMILES for zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol is CN(C)CCO.CN(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zn+2].
What is the InChIKey of zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol?
The InChIKey is BYMBJWWPSULHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C4H11NO.C3H9NO.Zn/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)3-4-6;1-4(2)3-5;/h2*1-5H,(H,8,9);6H,3-4H2,1-2H3;5H,3H2,1-2H3;/q;;;;+2.
What are the key properties of zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol?
zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol has a molecular weight of 473.89 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol is sourced from PubChem (CID 59958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).