sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride

C52H65Cl3N5NaO16 — CID 161205402

IUPACsodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride
SMILESCCOC(=O)CNC.CCOC(=O)c1cc(-c2ccccc2)cn1C.CN(C)/C=C(/C=[N+](C)C)c1ccccc1.Cl.Cn1cc(-c2ccccc2)cc1C(=O)O.O=C(O)Cc1ccccc1.[Na+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H15NO2.C13H19N2.C12H11NO2.C8H8O2.C5H11NO2.2ClHO4.ClH.Na/c1-3-17-14(16)13-9-12(10-15(13)2)11-7-5-4-6-8-11;1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;1-13-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7;1-3-8-5(7)4-6-2;2*2-1(3,4)5;;/h4-10H,3H2,1-2H3;5-11H,1-4H3;2-8H,1H3,(H,14,15);1-5H,6H2,(H,9,10);6H,3-4H2,1-2H3;2*(H,2,3,4,5);1H;/q;+1;;;;;;;+1/p-2
InChIKeyBWQCEIWIOMKVOP-UHFFFAOYSA-L
MW1145.46 g/mol
LogP-3.81
Rot. Bonds13

About sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride

sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride (PubChem CID 161205402) has the molecular formula C52H65Cl3N5NaO16 and a molecular weight of 1145.46 g/mol. Its IUPAC name is sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride.

Molecular Properties

Compound Namesodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride
PubChem CID161205402
Molecular FormulaC52H65Cl3N5NaO16
Molecular Weight1145.46 g/mol
Exact Mass1143.34
IUPAC Namesodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride
SMILESCCOC(=O)CNC.CCOC(=O)c1cc(-c2ccccc2)cn1C.CN(C)/C=C(/C=[N+](C)C)c1ccccc1.Cl.Cn1cc(-c2ccccc2)cc1C(=O)O.O=C(O)Cc1ccccc1.[Na+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H15NO2.C13H19N2.C12H11NO2.C8H8O2.C5H11NO2.2ClHO4.ClH.Na/c1-3-17-14(16)13-9-12(10-15(13)2)11-7-5-4-6-8-11;1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;1-13-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7;1-3-8-5(7)4-6-2;2*2-1(3,4)5;;/h4-10H,3H2,1-2H3;5-11H,1-4H3;2-8H,1H3,(H,14,15);1-5H,6H2,(H,9,10);6H,3-4H2,1-2H3;2*(H,2,3,4,5);1H;/q;+1;;;;;;;+1/p-2
InChIKeyBWQCEIWIOMKVOP-UHFFFAOYSA-L
XLogP-3.81
TPSA339.82 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.46
LogP ≤ 5-3.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride with MolForge

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Related Compounds

Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
2-[(1-Benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid
CID 14248863
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride
CID 134869717
Benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)
CID 137286267
zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
CID 139141979
Ethyl 1-benzyl-3-methyl-4-[(2-phenylmethoxycarbonylphenyl)methyl]pyrrole-2-carboxylate
CID 9982032
2-[(1-Benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid
CID 11740316
2-[4-[(1,4-Dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid
CID 20614355
benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 23352243
1,4-Dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
CID 54193596
Benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
CID 54375929
benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 57182919

Frequently Asked Questions

What is the IUPAC name of sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride?
The IUPAC name of sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride (CID 161205402) is sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride.
What is the SMILES notation for sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride?
The canonical SMILES for sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride is CCOC(=O)CNC.CCOC(=O)c1cc(-c2ccccc2)cn1C.CN(C)/C=C(/C=[N+](C)C)c1ccccc1.Cl.Cn1cc(-c2ccccc2)cc1C(=O)O.O=C(O)Cc1ccccc1.[Na+].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride?
The InChIKey is BWQCEIWIOMKVOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H15NO2.C13H19N2.C12H11NO2.C8H8O2.C5H11NO2.2ClHO4.ClH.Na/c1-3-17-14(16)13-9-12(10-15(13)2)11-7-5-4-6-8-11;1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;1-13-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7;1-3-8-5(7)4-6-2;2*2-1(3,4)5;;/h4-10H,3H2,1-2H3;5-11H,1-4H3;2-8H,1H3,(H,14,15);1-5H,6H2,(H,9,10);6H,3-4H2,1-2H3;2*(H,2,3,4,5);1H;/q;+1;;;;;;;+1/p-2.
What are the key properties of sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride?
sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride has a molecular weight of 1145.46 g/mol, XLogP of -3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride is sourced from PubChem (CID 161205402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).