zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate

C21H46N2O4Zn — CID 5252570

IUPACzinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate
SMILESCC1CC[N-]CC1.O.O.OC(CC(O)C1CCCCC1)C1CCCCC1.[NH2-].[Zn+2]
InChIInChI=1S/C15H28O2.C6H12N.H2N.2H2O.Zn/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-6-2-4-7-5-3-6;;;;/h12-17H,1-11H2;6H,2-5H2,1H3;3*1H2;/q;2*-1;;;+2
InChIKeyPPFWIFSZJXMVNU-UHFFFAOYSA-N
MW456.00 g/mol
LogP4.11
Rot. Bonds4

About zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate

zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate (PubChem CID 5252570) has the molecular formula C21H46N2O4Zn and a molecular weight of 456.00 g/mol. Its IUPAC name is zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate.

Molecular Properties

Compound Namezinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate
PubChem CID5252570
Molecular FormulaC21H46N2O4Zn
Molecular Weight456.00 g/mol
Exact Mass454.27
IUPAC Namezinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate
SMILESCC1CC[N-]CC1.O.O.OC(CC(O)C1CCCCC1)C1CCCCC1.[NH2-].[Zn+2]
InChIInChI=1S/C15H28O2.C6H12N.H2N.2H2O.Zn/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-6-2-4-7-5-3-6;;;;/h12-17H,1-11H2;6H,2-5H2,1H3;3*1H2;/q;2*-1;;;+2
InChIKeyPPFWIFSZJXMVNU-UHFFFAOYSA-N
XLogP4.11
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.00
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-cyclopentylbutane-1,3-diol
CID 130757763
(1R)-1-cyclohexylethane-1,2-diol
CID 11789331
potassium;ethane;4-methylpiperidin-1-ide
CID 171083885
copper;bis(4-methylpiperidin-1-ide);dichloride
CID 171376826
(1R)-1-cyclopentylpropan-1-ol;sulfane
CID 161153256
(R)-cyclohexyl-[(1R)-2,2-dimethylcyclopropyl]methanol
CID 101342425
1-cyclohexylpentane-1,4-diol
CID 11446772
1-cyclohexyl-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanol
CID 104968497
(1R)-1-cyclopentyl-2-(2,3,4,5-tetramethylcyclopentyl)ethanol
CID 161074213
1-cycloheptyl-2-ethylsulfanylethanol
CID 82931500
1-cyclopentyl-2-methylsulfonylethanol
CID 115601024
cyclooctyl(cyclopropyl)methanol
CID 80603317

Frequently Asked Questions

What is the IUPAC name of zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate?
The IUPAC name of zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate (CID 5252570) is zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate.
What is the SMILES notation for zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate?
The canonical SMILES for zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate is CC1CC[N-]CC1.O.O.OC(CC(O)C1CCCCC1)C1CCCCC1.[NH2-].[Zn+2].
What is the InChIKey of zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate?
The InChIKey is PPFWIFSZJXMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C6H12N.H2N.2H2O.Zn/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-6-2-4-7-5-3-6;;;;/h12-17H,1-11H2;6H,2-5H2,1H3;3*1H2;/q;2*-1;;;+2.
What are the key properties of zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate?
zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate has a molecular weight of 456.00 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;azanide;1,3-dicyclohexylpropane-1,3-diol;4-methylpiperidin-1-ide;dihydrate is sourced from PubChem (CID 5252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).