zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride

C18H25Cl2NO2Zn — CID 10320115

IUPACzinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride
SMILESCC1Cc2ccccc2C(C2C(O)CC(C)(C)CC2O)=N1.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H25NO2.2ClH.Zn/c1-11-8-12-6-4-5-7-13(12)17(19-11)16-14(20)9-18(2,3)10-15(16)21;;;/h4-7,11,14-16,20-21H,8-10H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyKCYRCXBDMYXOBO-UHFFFAOYSA-L
MW423.70 g/mol
LogP-3.42
Rot. Bonds1

About zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride

zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride (PubChem CID 10320115) has the molecular formula C18H25Cl2NO2Zn and a molecular weight of 423.70 g/mol. Its IUPAC name is zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride.

Molecular Properties

Compound Namezinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride
PubChem CID10320115
Molecular FormulaC18H25Cl2NO2Zn
Molecular Weight423.70 g/mol
Exact Mass421.06
IUPAC Namezinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride
SMILESCC1Cc2ccccc2C(C2C(O)CC(C)(C)CC2O)=N1.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H25NO2.2ClH.Zn/c1-11-8-12-6-4-5-7-13(12)17(19-11)16-14(20)9-18(2,3)10-15(16)21;;;/h4-7,11,14-16,20-21H,8-10H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyKCYRCXBDMYXOBO-UHFFFAOYSA-L
XLogP-3.42
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride with MolForge

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Launch Full Analysis

Related Compounds

1-(1-Phenyl-3,4-dihydroisoquinolin-3-yl)ethanol
CID 145800166
1-(1-Phenyl-3,4-dihydroisoquinolin-3-yl)ethanol;hydrochloride
CID 145800167
copper;2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-diol;dichloride
CID 9980431
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-diol
CID 9980432
5,5-Dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol
CID 10320116

Frequently Asked Questions

What is the IUPAC name of zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride?
The IUPAC name of zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride (CID 10320115) is zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride.
What is the SMILES notation for zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride?
The canonical SMILES for zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride is CC1Cc2ccccc2C(C2C(O)CC(C)(C)CC2O)=N1.[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride?
The InChIKey is KCYRCXBDMYXOBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25NO2.2ClH.Zn/c1-11-8-12-6-4-5-7-13(12)17(19-11)16-14(20)9-18(2,3)10-15(16)21;;;/h4-7,11,14-16,20-21H,8-10H2,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride?
zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride has a molecular weight of 423.70 g/mol, XLogP of -3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5,5-dimethyl-2-(3-methyl-3,4-dihydroisoquinolin-1-yl)cyclohexane-1,3-diol;dichloride is sourced from PubChem (CID 10320115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).