magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide

C36H48Br2IMgNO7 — CID 167680624

IUPACmagnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide
SMILESCOc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=O)N(C)OC.COc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C([13CH3])=O.[13CH3-].[I-].[Mg+2]
InChIInChI=1S/C18H24BrNO4.C17H21BrO3.CH3.HI.Mg/c1-11-6-7-13(18(21)20(2)24-5)14(8-11)17-15(22-3)9-12(19)10-16(17)23-4;1-10-5-6-13(11(2)19)14(7-10)17-15(20-3)8-12(18)9-16(17)21-4;;;/h8-10,13-14H,6-7H2,1-5H3;7-9,13-14H,5-6H2,1-4H3;1H3;1H;/q;;-1;;+2/p-1/t13-,14-;13-,14+;;;/m10.../s1/i;2+1;1+1;;
InChIKeyHYAKLXUANACIOD-FDCNXEKQSA-M
MW919.78 g/mol
LogP5.49
Rot. Bonds9

About magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide

magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide (PubChem CID 167680624) has the molecular formula C36H48Br2IMgNO7 and a molecular weight of 919.78 g/mol. Its IUPAC name is magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide.

Molecular Properties

Compound Namemagnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide
PubChem CID167680624
Molecular FormulaC36H48Br2IMgNO7
Molecular Weight919.78 g/mol
Exact Mass917.08
IUPAC Namemagnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide
SMILESCOc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=O)N(C)OC.COc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C([13CH3])=O.[13CH3-].[I-].[Mg+2]
InChIInChI=1S/C18H24BrNO4.C17H21BrO3.CH3.HI.Mg/c1-11-6-7-13(18(21)20(2)24-5)14(8-11)17-15(22-3)9-12(19)10-16(17)23-4;1-10-5-6-13(11(2)19)14(7-10)17-15(20-3)8-12(18)9-16(17)21-4;;;/h8-10,13-14H,6-7H2,1-5H3;7-9,13-14H,5-6H2,1-4H3;1H3;1H;/q;;-1;;+2/p-1/t13-,14-;13-,14+;;;/m10.../s1/i;2+1;1+1;;
InChIKeyHYAKLXUANACIOD-FDCNXEKQSA-M
XLogP5.49
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide?
The IUPAC name of magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide (CID 167680624) is magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide.
What is the SMILES notation for magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide?
The canonical SMILES for magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide is COc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=O)N(C)OC.COc1cc(Br)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C([13CH3])=O.[13CH3-].[I-].[Mg+2].
What is the InChIKey of magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide?
The InChIKey is HYAKLXUANACIOD-FDCNXEKQSA-M. The full InChI is InChI=1S/C18H24BrNO4.C17H21BrO3.CH3.HI.Mg/c1-11-6-7-13(18(21)20(2)24-5)14(8-11)17-15(22-3)9-12(19)10-16(17)23-4;1-10-5-6-13(11(2)19)14(7-10)17-15(20-3)8-12(18)9-16(17)21-4;;;/h8-10,13-14H,6-7H2,1-5H3;7-9,13-14H,5-6H2,1-4H3;1H3;1H;/q;;-1;;+2/p-1/t13-,14-;13-,14+;;;/m10.../s1/i;2+1;1+1;;.
What are the key properties of magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide?
magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide has a molecular weight of 919.78 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-N-methoxy-N,4-dimethylcyclohex-3-ene-1-carboxamide;1-[(1R,2R)-2-(4-bromo-2,6-dimethoxyphenyl)-4-methylcyclohex-3-en-1-yl](213C)ethanone;carbanide;iodide is sourced from PubChem (CID 167680624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).