2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate

C81H105ClF2N12O20S2 — CID 159938960

About 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate (PubChem CID 159938960) has the molecular formula C81H105ClF2N12O20S2 and a molecular weight of 1704.38 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate.

Molecular Properties

• Compound Name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate
• PubChem CID: 159938960
• Molecular Formula: C81H105ClF2N12O20S2
• Molecular Weight: 1704.38 g/mol
• Exact Mass: 1702.67
• IUPAC Name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate
• SMILES: CC.CC.CC.CC.CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=S)N2C.COC(=O)c1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H21N3O3S.C11H11NO2S.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.4C2H6.CH5N/c1-11-9-20-15(12(2)17(11)24-4)10-26-19-21-14-8-13(18(23)25-5)6-7-16(14)22(19)3;1-12-9-4-3-7(11(13)14-2)5-8(9)6-10(12)15;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;5*1-2/h6-9H,10H2,1-5H3;3-5H,6H2,1-2H3;5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);4*1-2H3;2H2,1H3
• InChIKey: OAPWALFSJJLYEV-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 439.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.38
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?

The IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate (CID 159938960) is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate.

What is the SMILES notation for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?

The canonical SMILES for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate is CC.CC.CC.CC.CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=S)N2C.COC(=O)c1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?

The InChIKey is OAPWALFSJJLYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C11H11NO2S.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.4C2H6.CH5N/c1-11-9-20-15(12(2)17(11)24-4)10-26-19-21-14-8-13(18(23)25-5)6-7-16(14)22(19)3;1-12-9-4-3-7(11(13)14-2)5-8(9)6-10(12)15;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;5*1-2/h6-9H,10H2,1-5H3;3-5H,6H2,1-2H3;5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);4*1-2H3;2H2,1H3.

What are the key properties of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate has a molecular weight of 1704.38 g/mol, XLogP of 17.06, 17 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate is sourced from PubChem (CID 159938960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).