[(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid

C92H106N11O22+ — CID 123938486

About [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid

[(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 123938486) has the molecular formula C92H106N11O22+ and a molecular weight of 1717.91 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 123938486
• Molecular Formula: C92H106N11O22+
• Molecular Weight: 1717.91 g/mol
• Exact Mass: 1716.75
• IUPAC Name: [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)Cc2ccc(-c3c[nH]c(C(=O)O)c3)cc2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCOC(=O)CN.CCOC(=O)c1cc(-c2ccc(CC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)c[nH]1.CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c[nH]1.CN(C)/C=C(/C=[N+](C)C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H28N2O5.C24H24N2O5.C13H18N3O2.C13H12N2O4.C12H15NO4.C4H9NO2/c1-5-32-24(30)22-15-20(16-27-22)18-8-6-17(7-9-18)14-23(29)19-10-12-21(13-11-19)28-25(31)33-26(2,3)4;1-24(2,3)31-23(30)26-19-10-8-17(9-11-19)21(27)12-15-4-6-16(7-5-15)18-13-20(22(28)29)25-14-18;1-14(2)9-12(10-15(3)4)11-5-7-13(8-6-11)16(17)18;1-2-19-13(16)12-7-10(8-14-12)9-3-5-11(6-4-9)15(17)18;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2-7-4(6)3-5/h6-13,15-16,27H,5,14H2,1-4H3,(H,28,31);4-11,13-14,25H,12H2,1-3H3,(H,26,30)(H,28,29);5-10H,1-4H3;3-8,14H,2H2,1H3;4-7H,1-3H3,(H,13,16)(H,14,15);2-3,5H2,1H3/q;;+1
• InChIKey: ZQJRYYPQHOYGFA-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 468.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.91
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid (CID 123938486) is [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)Cc2ccc(-c3c[nH]c(C(=O)O)c3)cc2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCOC(=O)CN.CCOC(=O)c1cc(-c2ccc(CC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)c[nH]1.CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c[nH]1.CN(C)/C=C(/C=[N+](C)C)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is ZQJRYYPQHOYGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5.C24H24N2O5.C13H18N3O2.C13H12N2O4.C12H15NO4.C4H9NO2/c1-5-32-24(30)22-15-20(16-27-22)18-8-6-17(7-9-18)14-23(29)19-10-12-21(13-11-19)28-25(31)33-26(2,3)4;1-24(2,3)31-23(30)26-19-10-8-17(9-11-19)21(27)12-15-4-6-16(7-5-15)18-13-20(22(28)29)25-14-18;1-14(2)9-12(10-15(3)4)11-5-7-13(8-6-11)16(17)18;1-2-19-13(16)12-7-10(8-14-12)9-3-5-11(6-4-9)15(17)18;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2-7-4(6)3-5/h6-13,15-16,27H,5,14H2,1-4H3,(H,28,31);4-11,13-14,25H,12H2,1-3H3,(H,26,30)(H,28,29);5-10H,1-4H3;3-8,14H,2H2,1H3;4-7H,1-3H3,(H,13,16)(H,14,15);2-3,5H2,1H3/q;;+1;;;.

What are the key properties of [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?

[(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 1717.91 g/mol, XLogP of 17.63, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enylidene]-dimethylazanium;ethyl 2-aminoacetate;ethyl 4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-nitrophenyl)-1H-pyrrole-2-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 123938486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).