2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid

C30H38N6O4S — CID 142756887

About 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid

2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid (PubChem CID 142756887) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid
• PubChem CID: 142756887
• Molecular Formula: C30H38N6O4S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid
• SMILES: Cc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCS(=O)(=O)O)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C30H38N6O4S/c1-20-14-21(2)16-25(15-20)31-18-23-5-6-26-28(17-23)36(19-27-29(37)7-4-22(3)32-27)30(34-26)33-24-8-10-35(11-9-24)12-13-41(38,39)40/h4-7,14-17,24,31,37H,8-13,18-19H2,1-3H3,(H,33,34)(H,38,39,40)
• InChIKey: ZFCXYWJSBPJKKM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid?

The IUPAC name of 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid (CID 142756887) is 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid?

The canonical SMILES for 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid is Cc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCS(=O)(=O)O)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.

What is the InChIKey of 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid?

The InChIKey is ZFCXYWJSBPJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-20-14-21(2)16-25(15-20)31-18-23-5-6-26-28(17-23)36(19-27-29(37)7-4-22(3)32-27)30(34-26)33-24-8-10-35(11-9-24)12-13-41(38,39)40/h4-7,14-17,24,31,37H,8-13,18-19H2,1-3H3,(H,33,34)(H,38,39,40).

What are the key properties of 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid?

2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid has a molecular weight of 578.74 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 142756887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).