magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride

C22H42Cl2MgN2O4 — CID 160938619

IUPACmagnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride
SMILESCC#CCC(C)C(=O)N(C)CO.CC#CCC(C)C(C)=O.CNCO.C[CH-]C.Cl.[Cl-].[Mg+2]
InChIInChI=1S/C9H15NO2.C8H12O.C3H7.C2H7NO.2ClH.Mg/c1-4-5-6-8(2)9(12)10(3)7-11;1-4-5-6-7(2)8(3)9;1-3-2;1-3-2-4;;;/h8,11H,6-7H2,1-3H3;7H,6H2,1-3H3;3H,1-2H3;3-4H,2H2,1H3;2*1H;/q;;-1;;;;+2/p-1
InChIKeyPIMJVMAFMOYNNQ-UHFFFAOYSA-M
MW493.80 g/mol
LogP-0.50
Rot. Bonds6

About magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride

magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride (PubChem CID 160938619) has the molecular formula C22H42Cl2MgN2O4 and a molecular weight of 493.80 g/mol. Its IUPAC name is magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride.

Molecular Properties

Compound Namemagnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride
PubChem CID160938619
Molecular FormulaC22H42Cl2MgN2O4
Molecular Weight493.80 g/mol
Exact Mass492.24
IUPAC Namemagnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride
SMILESCC#CCC(C)C(=O)N(C)CO.CC#CCC(C)C(C)=O.CNCO.C[CH-]C.Cl.[Cl-].[Mg+2]
InChIInChI=1S/C9H15NO2.C8H12O.C3H7.C2H7NO.2ClH.Mg/c1-4-5-6-8(2)9(12)10(3)7-11;1-4-5-6-7(2)8(3)9;1-3-2;1-3-2-4;;;/h8,11H,6-7H2,1-3H3;7H,6H2,1-3H3;3H,1-2H3;3-4H,2H2,1H3;2*1H;/q;;-1;;;;+2/p-1
InChIKeyPIMJVMAFMOYNNQ-UHFFFAOYSA-M
XLogP-0.50
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride with MolForge

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Related Compounds

7-(dimethylamino)-3-methylhept-5-yn-2-one
CID 15685978
N,2-dimethyl-3-(methylamino)-N-pentylpropanamide
CID 79195913
6-[iodo(methyl)amino]-3-methylhexan-2-one
CID 163874917
N-(3-methoxypropyl)-N,2-dimethyl-3-(methylamino)propanamide
CID 79202132
(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one
CID 157052380
3,5-dimethyl-6-(methylamino)hexan-2-one
CID 169146775
3-ethylhept-5-yn-2-one
CID 62310973
N-methyl-N-(2-methyl-3-oxobutyl)acetamide
CID 130029247
N-ethyl-N,2-dimethylbutanamide
CID 89343843
2-but-2-ynyl-3-methylbutanedioic acid
CID 87880799
methyl-[2-(methylamino)ethyl]carbamic acid;2-methylpropane
CID 161126143
N,2-dimethyl-3-(methylamino)-N-(2-pyridin-4-ylethyl)propanamide;dihydrochloride
CID 119958504

Frequently Asked Questions

What is the IUPAC name of magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride?
The IUPAC name of magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride (CID 160938619) is magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride.
What is the SMILES notation for magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride?
The canonical SMILES for magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride is CC#CCC(C)C(=O)N(C)CO.CC#CCC(C)C(C)=O.CNCO.C[CH-]C.Cl.[Cl-].[Mg+2].
What is the InChIKey of magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride?
The InChIKey is PIMJVMAFMOYNNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO2.C8H12O.C3H7.C2H7NO.2ClH.Mg/c1-4-5-6-8(2)9(12)10(3)7-11;1-4-5-6-7(2)8(3)9;1-3-2;1-3-2-4;;;/h8,11H,6-7H2,1-3H3;7H,6H2,1-3H3;3H,1-2H3;3-4H,2H2,1H3;2*1H;/q;;-1;;;;+2/p-1.
What are the key properties of magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride?
magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride has a molecular weight of 493.80 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;N-(hydroxymethyl)-N,2-dimethylhex-4-ynamide;methylaminomethanol;3-methylhept-5-yn-2-one;propane;chloride;hydrochloride is sourced from PubChem (CID 160938619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).