magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride

C67H77ClMgN6O13 — CID 160735331

IUPACmagnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride
SMILESCOc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(O)c(O)c2C(=O)N(C)C)cc1.C[CH-]C.[Cl-].[Mg+2]
InChIInChI=1S/2C24H26N2O4.C16H18N2O5.C3H7.ClH.Mg/c2*1-16-21(17(2)27)26(19-11-13-20(29-5)14-12-19)22(24(28)25(3)4)23(16)30-15-18-9-7-6-8-10-18;1-9(19)12-14(20)15(21)13(16(22)17(2)3)18(12)10-5-7-11(23-4)8-6-10;1-3-2;;/h2*6-14H,15H2,1-5H3;5-8,20-21H,1-4H3;3H,1-2H3;1H;/q;;;-1;;+2/p-1
InChIKeyDYRJPVDIFQOLMS-UHFFFAOYSA-M
MW1234.14 g/mol
LogP8.21
Rot. Bonds18

About magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride

magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride (PubChem CID 160735331) has the molecular formula C67H77ClMgN6O13 and a molecular weight of 1234.14 g/mol. Its IUPAC name is magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride.

Molecular Properties

Compound Namemagnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride
PubChem CID160735331
Molecular FormulaC67H77ClMgN6O13
Molecular Weight1234.14 g/mol
Exact Mass1232.51
IUPAC Namemagnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride
SMILESCOc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(O)c(O)c2C(=O)N(C)C)cc1.C[CH-]C.[Cl-].[Mg+2]
InChIInChI=1S/2C24H26N2O4.C16H18N2O5.C3H7.ClH.Mg/c2*1-16-21(17(2)27)26(19-11-13-20(29-5)14-12-19)22(24(28)25(3)4)23(16)30-15-18-9-7-6-8-10-18;1-9(19)12-14(20)15(21)13(16(22)17(2)3)18(12)10-5-7-11(23-4)8-6-10;1-3-2;;/h2*6-14H,15H2,1-5H3;5-8,20-21H,1-4H3;3H,1-2H3;1H;/q;;;-1;;+2/p-1
InChIKeyDYRJPVDIFQOLMS-UHFFFAOYSA-M
XLogP8.21
TPSA213.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.14
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride with MolForge

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 121326922
1-[3,4-dihydroxy-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrol-2-yl]ethanone
CID 136954770
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
ethyl acetate;4-methoxyphenol;1-methoxy-4-phenylmethoxybenzene;molecular iodine;4-phenylmethoxyphenol;hydroiodide
CID 158855139
ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol
CID 160709110
1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
CID 1376895
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid
CID 118872161
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390

Frequently Asked Questions

What is the IUPAC name of magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride?
The IUPAC name of magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride (CID 160735331) is magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride.
What is the SMILES notation for magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride?
The canonical SMILES for magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride is COc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(C)c(OCc3ccccc3)c2C(=O)N(C)C)cc1.COc1ccc(-n2c(C(C)=O)c(O)c(O)c2C(=O)N(C)C)cc1.C[CH-]C.[Cl-].[Mg+2].
What is the InChIKey of magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride?
The InChIKey is DYRJPVDIFQOLMS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H26N2O4.C16H18N2O5.C3H7.ClH.Mg/c2*1-16-21(17(2)27)26(19-11-13-20(29-5)14-12-19)22(24(28)25(3)4)23(16)30-15-18-9-7-6-8-10-18;1-9(19)12-14(20)15(21)13(16(22)17(2)3)18(12)10-5-7-11(23-4)8-6-10;1-3-2;;/h2*6-14H,15H2,1-5H3;5-8,20-21H,1-4H3;3H,1-2H3;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride?
magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride has a molecular weight of 1234.14 g/mol, XLogP of 8.21, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride is sourced from PubChem (CID 160735331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).