2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride

C102H146Cl6N10O11S — CID 159998277

About 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride

2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride (PubChem CID 159998277) has the molecular formula C102H146Cl6N10O11S and a molecular weight of 1933.13 g/mol. Its IUPAC name is 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride.

Molecular Properties

• Compound Name: 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride
• PubChem CID: 159998277
• Molecular Formula: C102H146Cl6N10O11S
• Molecular Weight: 1933.13 g/mol
• Exact Mass: 1928.90
• IUPAC Name: 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride
• SMILES: CCOC(CN)OCC.COC(=O)[C@H]1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)[C@H]1CCC2C3CCC4n5ccnc5CC[C@]4(C)C3CC[C@@]21C.C[C@]12CCc3nccn3C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1c(Cl)cccc1Cl.C[C@]12CCc3nccn3C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)O.Nc1c(Cl)cccc1Cl.O=S(Cl)Cl
• InChI: InChI=1S/C27H33Cl2N3O.C22H32N2O2.C21H30N2O2.C20H31NO3.C6H5Cl2N.C6H15NO2.Cl2OS/c1-26-12-10-18-16(6-9-22-27(18,2)13-11-23-30-14-15-32(22)23)17(26)7-8-19(26)25(33)31-24-20(28)4-3-5-21(24)29;1-21-10-8-16-14(15(21)5-6-17(21)20(25)26-3)4-7-18-22(16,2)11-9-19-23-12-13-24(18)19;1-20-9-7-15-13(14(20)4-5-16(20)19(24)25)3-6-17-21(15,2)10-8-18-22-11-12-23(17)18;1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16;7-4-2-1-3-5(8)6(4)9;1-3-8-6(5-7)9-4-2;1-4(2)3/h3-5,14-19,22H,6-13H2,1-2H3,(H,31,33);12-18H,4-11H2,1-3H3;11-17H,3-10H2,1-2H3,(H,24,25);12-16H,4-11H2,1-3H3,(H,21,22);1-3H,9H2;6H,3-5,7H2,1-2H3;/t16?,17?,18?,19-,22?,26+,27-;14?,15?,16?,17-,18?,21+,22-;13?,14?,15?,16-,17?,20+,21-;12?,13?,14?,15-,16?,19+,20-;;;/m1111.../s1
• InChIKey: OHVFHYFQUOROGQ-HSHCFNJJSA-N
• XLogP: 23.15
• TPSA: 289.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.13
LogP ≤ 5	23.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride?

The IUPAC name of 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride (CID 159998277) is 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride.

What is the SMILES notation for 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride?

The canonical SMILES for 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride is CCOC(CN)OCC.COC(=O)[C@H]1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)[C@H]1CCC2C3CCC4n5ccnc5CC[C@]4(C)C3CC[C@@]21C.C[C@]12CCc3nccn3C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1c(Cl)cccc1Cl.C[C@]12CCc3nccn3C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)O.Nc1c(Cl)cccc1Cl.O=S(Cl)Cl.

What is the InChIKey of 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride?

The InChIKey is OHVFHYFQUOROGQ-HSHCFNJJSA-N. The full InChI is InChI=1S/C27H33Cl2N3O.C22H32N2O2.C21H30N2O2.C20H31NO3.C6H5Cl2N.C6H15NO2.Cl2OS/c1-26-12-10-18-16(6-9-22-27(18,2)13-11-23-30-14-15-32(22)23)17(26)7-8-19(26)25(33)31-24-20(28)4-3-5-21(24)29;1-21-10-8-16-14(15(21)5-6-17(21)20(25)26-3)4-7-18-22(16,2)11-9-19-23-12-13-24(18)19;1-20-9-7-15-13(14(20)4-5-16(20)19(24)25)3-6-17-21(15,2)10-8-18-22-11-12-23(17)18;1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16;7-4-2-1-3-5(8)6(4)9;1-3-8-6(5-7)9-4-2;1-4(2)3/h3-5,14-19,22H,6-13H2,1-2H3,(H,31,33);12-18H,4-11H2,1-3H3;11-17H,3-10H2,1-2H3,(H,24,25);12-16H,4-11H2,1-3H3,(H,21,22);1-3H,9H2;6H,3-5,7H2,1-2H3;/t16?,17?,18?,19-,22?,26+,27-;14?,15?,16?,17-,18?,21+,22-;13?,14?,15?,16-,17?,20+,21-;12?,13?,14?,15-,16?,19+,20-;;;/m1111.../s1.

What are the key properties of 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride?

2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride has a molecular weight of 1933.13 g/mol, XLogP of 23.15, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloroaniline;(2R,17S,18S)-N-(2,6-dichlorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxamide;2,2-diethoxyethanamine;(2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylic acid;methyl (1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate;methyl (2R,17S,18S)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate;thionyl dichloride is sourced from PubChem (CID 159998277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).