magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride

C24H33ClMgN2O2 — CID 158772009

IUPACmagnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride
SMILESO=Cc1ccncc1.OC(c1ccncc1)C1CCCCC1.[CH-]1CCCCC1.[Cl-].[Mg+2]
InChIInChI=1S/C12H17NO.C6H5NO.C6H11.ClH.Mg/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;8-5-6-1-3-7-4-2-6;1-2-4-6-5-3-1;;/h6-10,12,14H,1-5H2;1-5H;1H,2-6H2;1H;/q;;-1;;+2/p-1
InChIKeyKXRLKMYLHJUWPX-UHFFFAOYSA-M
MW441.30 g/mol
LogP2.37
Rot. Bonds3

About magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride

magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride (PubChem CID 158772009) has the molecular formula C24H33ClMgN2O2 and a molecular weight of 441.30 g/mol. Its IUPAC name is magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride.

Molecular Properties

Compound Namemagnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride
PubChem CID158772009
Molecular FormulaC24H33ClMgN2O2
Molecular Weight441.30 g/mol
Exact Mass440.21
IUPAC Namemagnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride
SMILESO=Cc1ccncc1.OC(c1ccncc1)C1CCCCC1.[CH-]1CCCCC1.[Cl-].[Mg+2]
InChIInChI=1S/C12H17NO.C6H5NO.C6H11.ClH.Mg/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;8-5-6-1-3-7-4-2-6;1-2-4-6-5-3-1;;/h6-10,12,14H,1-5H2;1-5H;1H,2-6H2;1H;/q;;-1;;+2/p-1
InChIKeyKXRLKMYLHJUWPX-UHFFFAOYSA-M
XLogP2.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride?
The IUPAC name of magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride (CID 158772009) is magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride.
What is the SMILES notation for magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride?
The canonical SMILES for magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride is O=Cc1ccncc1.OC(c1ccncc1)C1CCCCC1.[CH-]1CCCCC1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride?
The InChIKey is KXRLKMYLHJUWPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO.C6H5NO.C6H11.ClH.Mg/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;8-5-6-1-3-7-4-2-6;1-2-4-6-5-3-1;;/h6-10,12,14H,1-5H2;1-5H;1H,2-6H2;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride?
magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride has a molecular weight of 441.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride is sourced from PubChem (CID 158772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).