sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate

C72H100Cl2N13NaO21Sn — CID 158670394

About sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate

sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate (PubChem CID 158670394) has the molecular formula C72H100Cl2N13NaO21Sn and a molecular weight of 1696.27 g/mol. Its IUPAC name is sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
• PubChem CID: 158670394
• Molecular Formula: C72H100Cl2N13NaO21Sn
• Molecular Weight: 1696.27 g/mol
• Exact Mass: 1695.55
• IUPAC Name: sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)O)cccc2[nH]1.CO.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc([N+](=O)[O-])c1N.COC(=O)c1cccc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc12.COC(=O)c1cccc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc12.Cl[Sn]Cl.O.[Na+].[OH-]
• InChI: InChI=1S/2C18H23N3O4.C17H21N3O4.C8H8N2O4.C8H10N2O2.CH4O.2CH4.2ClH.Na.2H2O.Sn/c2*1-18(2,3)25-17(23)21-10-6-9-13(21)15-19-12-8-5-7-11(14(12)20-15)16(22)24-4;1-17(2,3)24-16(23)20-9-5-8-12(20)14-18-11-7-4-6-10(15(21)22)13(11)19-14;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13;1-12-8(11)5-3-2-4-6(9)7(5)10;1-2;;;;;;;;/h2*5,7-8,13H,6,9-10H2,1-4H3,(H,19,20);4,6-7,12H,5,8-9H2,1-3H3,(H,18,19)(H,21,22);2-4H,9H2,1H3;2-4H,9-10H2,1H3;2H,1H3;2*1H4;2*1H;;2*1H2;/q;;;;;;;;;;+1;;;+2/p-3/t2*13-;12-;;;;;;;;;;;/m000.........../s1
• InChIKey: AYRSSRIFXBBVDG-PPOHCLDDSA-K
• XLogP: 9.66
• TPSA: 520.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.27
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate?

The IUPAC name of sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate (CID 158670394) is sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate.

What is the SMILES notation for sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate?

The canonical SMILES for sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate is C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)O)cccc2[nH]1.CO.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc([N+](=O)[O-])c1N.COC(=O)c1cccc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc12.COC(=O)c1cccc2[nH]c([C@@H]3CCCN3C(=O)OC(C)(C)C)nc12.Cl[Sn]Cl.O.[Na+].[OH-].

What is the InChIKey of sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate?

The InChIKey is AYRSSRIFXBBVDG-PPOHCLDDSA-K. The full InChI is InChI=1S/2C18H23N3O4.C17H21N3O4.C8H8N2O4.C8H10N2O2.CH4O.2CH4.2ClH.Na.2H2O.Sn/c2*1-18(2,3)25-17(23)21-10-6-9-13(21)15-19-12-8-5-7-11(14(12)20-15)16(22)24-4;1-17(2,3)24-16(23)20-9-5-8-12(20)14-18-11-7-4-6-10(15(21)22)13(11)19-14;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13;1-12-8(11)5-3-2-4-6(9)7(5)10;1-2;;;;;;;;/h2*5,7-8,13H,6,9-10H2,1-4H3,(H,19,20);4,6-7,12H,5,8-9H2,1-3H3,(H,18,19)(H,21,22);2-4H,9H2,1H3;2-4H,9-10H2,1H3;2H,1H3;2*1H4;2*1H;;2*1H2;/q;;;;;;;;;;+1;;;+2/p-3/t2*13-;12-;;;;;;;;;;;/m000.........../s1.

What are the key properties of sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate?

sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate has a molecular weight of 1696.27 g/mol, XLogP of 9.66, 9 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 158670394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).