lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride

C131H180AlCl5LiN23O18S — CID 161250433

About lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride

lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride (PubChem CID 161250433) has the molecular formula C131H180AlCl5LiN23O18S and a molecular weight of 2608.28 g/mol. Its IUPAC name is lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride.

Molecular Properties

• Compound Name: lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride
• PubChem CID: 161250433
• Molecular Formula: C131H180AlCl5LiN23O18S
• Molecular Weight: 2608.28 g/mol
• Exact Mass: 2604.20
• IUPAC Name: lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride
• SMILES: C1CCOC1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CCl)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CNc4cc(C)cc(C)c4)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3n2Cc2nc(C)ccc2O)CCO1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CCOC(CCO)C4)n(Cc4nc(C)ccc4O)c3c2)c1.ClCCl.O=S(Cl)Cl.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C34H44N6O4.C32H42N6O3.C26H34ClN5O4.C26H35N5O5.C8H11N.C4H8O.CH2Cl2.Al.Cl2OS.Li.4H/c1-5-43-33(42)19-28-21-39(13-14-44-28)12-6-11-35-34-38-29-9-8-26(20-36-27-16-23(2)15-24(3)17-27)18-31(29)40(34)22-30-32(41)10-7-25(4)37-30;1-22-15-23(2)17-26(16-22)34-19-25-6-7-28-30(18-25)38(21-29-31(40)8-5-24(3)35-29)32(36-28)33-10-4-11-37-12-14-41-27(20-37)9-13-39;1-3-35-25(34)14-20-16-31(11-12-36-20)10-4-9-28-26-30-21-7-6-19(15-27)13-23(21)32(26)17-22-24(33)8-5-18(2)29-22;1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-7-6-19(17-32)13-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-6-3-7(2)5-8(9)4-6;1-2-4-5-3-1;2-1-3;;1-4(2)3;;;;;/h7-10,15-18,28,36,41H,5-6,11-14,19-22H2,1-4H3,(H,35,38);5-8,15-18,27,34,39-40H,4,9-14,19-21H2,1-3H3,(H,33,36);5-8,13,20,33H,3-4,9-12,14-17H2,1-2H3,(H,28,30);5-8,13,20,32-33H,3-4,9-12,14-17H2,1-2H3,(H,27,29);3-5H,9H2,1-2H3;1-4H2;1H2;;;;;;;/q;;;;;;;;;+1;;;;-1
• InChIKey: LPEQHDSWOROZOF-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 497.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 47
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.28
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride?

The IUPAC name of lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride (CID 161250433) is lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride.

What is the SMILES notation for lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride?

The canonical SMILES for lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride is C1CCOC1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CCl)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CNc4cc(C)cc(C)c4)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3n2Cc2nc(C)ccc2O)CCO1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CCOC(CCO)C4)n(Cc4nc(C)ccc4O)c3c2)c1.ClCCl.O=S(Cl)Cl.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride?

The InChIKey is LPEQHDSWOROZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4.C32H42N6O3.C26H34ClN5O4.C26H35N5O5.C8H11N.C4H8O.CH2Cl2.Al.Cl2OS.Li.4H/c1-5-43-33(42)19-28-21-39(13-14-44-28)12-6-11-35-34-38-29-9-8-26(20-36-27-16-23(2)15-24(3)17-27)18-31(29)40(34)22-30-32(41)10-7-25(4)37-30;1-22-15-23(2)17-26(16-22)34-19-25-6-7-28-30(18-25)38(21-29-31(40)8-5-24(3)35-29)32(36-28)33-10-4-11-37-12-14-41-27(20-37)9-13-39;1-3-35-25(34)14-20-16-31(11-12-36-20)10-4-9-28-26-30-21-7-6-19(15-27)13-23(21)32(26)17-22-24(33)8-5-18(2)29-22;1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-7-6-19(17-32)13-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-6-3-7(2)5-8(9)4-6;1-2-4-5-3-1;2-1-3;;1-4(2)3;;;;;/h7-10,15-18,28,36,41H,5-6,11-14,19-22H2,1-4H3,(H,35,38);5-8,15-18,27,34,39-40H,4,9-14,19-21H2,1-3H3,(H,33,36);5-8,13,20,33H,3-4,9-12,14-17H2,1-2H3,(H,28,30);5-8,13,20,32-33H,3-4,9-12,14-17H2,1-2H3,(H,27,29);3-5H,9H2,1-2H3;1-4H2;1H2;;;;;;;/q;;;;;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride?

lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride has a molecular weight of 2608.28 g/mol, XLogP of 17.00, 47 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;dichloromethane;3,5-dimethylaniline;2-[[6-[(3,5-dimethylanilino)methyl]-2-[3-[2-(2-hydroxyethyl)morpholin-4-yl]propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-[4-[3-[[6-(chloromethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;hydride;oxolane;thionyl dichloride is sourced from PubChem (CID 161250433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).