6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline

C123H139Cl4N7O14 — CID 157304073

About 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline

6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline (PubChem CID 157304073) has the molecular formula C123H139Cl4N7O14 and a molecular weight of 2081.31 g/mol. Its IUPAC name is 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline.

Molecular Properties

• Compound Name: 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline
• PubChem CID: 157304073
• Molecular Formula: C123H139Cl4N7O14
• Molecular Weight: 2081.31 g/mol
• Exact Mass: 2077.91
• IUPAC Name: 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline
• SMILES: CNc1ccccc1.Cc1cc2c(ccc(C)[n+]2[O-])c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C(=O)O)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.Cc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C35H41ClN2O3.C30H33ClN2O2.C28H34ClNO4.C23H22ClNO5.C7H9N/c1-23-20-29-28(19-18-26(37-29)21-38(8)27-12-10-9-11-13-27)32(24-14-16-25(36)17-15-24)31(23)30(41-35(5,6)7)22-40-33(39)34(2,3)4;1-20-17-26-25(16-15-23(32-26)18-33(5)24-9-7-6-8-10-24)29(21-11-13-22(31)14-12-21)28(20)27(19-34)35-30(2,3)4;1-17-15-22-21(14-9-18(2)30(22)32)25(19-10-12-20(29)13-11-19)24(17)23(34-28(6,7)8)16-33-26(31)27(3,4)5;1-12-11-17-15(9-10-16(25-17)21(26)27)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4;1-8-7-5-3-2-4-6-7/h9-20,30H,21-22H2,1-8H3;6-17,27,34H,18-19H2,1-5H3;9-15,23H,16H2,1-8H3;5-11,20H,1-4H3,(H,26,27)(H,28,29);2-6,8H,1H3/t30-;27-;23-;20-;/m1110./s1
• InChIKey: BCFYARSOAVXSIV-MRNGUNHPSA-N
• XLogP: 30.38
• TPSA: 268.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.31
LogP ≤ 5	30.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline?

The IUPAC name of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline (CID 157304073) is 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline.

What is the SMILES notation for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline?

The canonical SMILES for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline is CNc1ccccc1.Cc1cc2c(ccc(C)[n+]2[O-])c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(C(=O)O)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.Cc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.

What is the InChIKey of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline?

The InChIKey is BCFYARSOAVXSIV-MRNGUNHPSA-N. The full InChI is InChI=1S/C35H41ClN2O3.C30H33ClN2O2.C28H34ClNO4.C23H22ClNO5.C7H9N/c1-23-20-29-28(19-18-26(37-29)21-38(8)27-12-10-9-11-13-27)32(24-14-16-25(36)17-15-24)31(23)30(41-35(5,6)7)22-40-33(39)34(2,3)4;1-20-17-26-25(16-15-23(32-26)18-33(5)24-9-7-6-8-10-24)29(21-11-13-22(31)14-12-21)28(20)27(19-34)35-30(2,3)4;1-17-15-22-21(14-9-18(2)30(22)32)25(19-10-12-20(29)13-11-19)24(17)23(34-28(6,7)8)16-33-26(31)27(3,4)5;1-12-11-17-15(9-10-16(25-17)21(26)27)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4;1-8-7-5-3-2-4-6-7/h9-20,30H,21-22H2,1-8H3;6-17,27,34H,18-19H2,1-5H3;9-15,23H,16H2,1-8H3;5-11,20H,1-4H3,(H,26,27)(H,28,29);2-6,8H,1H3/t30-;27-;23-;20-;/m1110./s1.

What are the key properties of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline?

6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline has a molecular weight of 2081.31 g/mol, XLogP of 30.38, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;N-methylaniline is sourced from PubChem (CID 157304073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).