1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

C48H49N14O+ — CID 156725576

About 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 156725576) has the molecular formula C48H49N14O+ and a molecular weight of 838.02 g/mol. Its IUPAC name is 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
• PubChem CID: 156725576
• Molecular Formula: C48H49N14O+
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.42
• IUPAC Name: 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
• SMILES: Cc1cccc(-c2[nH]c(CNCC3CCCC([n+]4cnn5cc(-c6nc(CNC7c8ccccc8CC7O)[nH]c6-c6cccc(C)n6)ccc54)C3)nc2-c2ccc3ncnn3c2)n1
• InChI: InChI=1S/C48H49N14O/c1-29-8-5-14-37(54-29)47-44(33-16-18-42-51-27-52-61(42)25-33)56-40(58-47)23-49-22-31-10-7-12-35(20-31)60-28-53-62-26-34(17-19-43(60)62)45-48(38-15-6-9-30(2)55-38)59-41(57-45)24-50-46-36-13-4-3-11-32(36)21-39(46)63/h3-6,8-9,11,13-19,25-28,31,35,39,46,49-50,63H,7,10,12,20-24H2,1-2H3,(H,56,58)(H,57,59)/q+1
• InChIKey: WPTBANIXCHNNHH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 178.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?

The IUPAC name of 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (CID 156725576) is 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.

What is the SMILES notation for 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?

The canonical SMILES for 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is Cc1cccc(-c2[nH]c(CNCC3CCCC([n+]4cnn5cc(-c6nc(CNC7c8ccccc8CC7O)[nH]c6-c6cccc(C)n6)ccc54)C3)nc2-c2ccc3ncnn3c2)n1.

What is the InChIKey of 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?

The InChIKey is WPTBANIXCHNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N14O/c1-29-8-5-14-37(54-29)47-44(33-16-18-42-51-27-52-61(42)25-33)56-40(58-47)23-49-22-31-10-7-12-35(20-31)60-28-53-62-26-34(17-19-43(60)62)45-48(38-15-6-9-30(2)55-38)59-41(57-45)24-50-46-36-13-4-3-11-32(36)21-39(46)63/h3-6,8-9,11,13-19,25-28,31,35,39,46,49-50,63H,7,10,12,20-24H2,1-2H3,(H,56,58)(H,57,59)/q+1.

What are the key properties of 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?

1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 838.02 g/mol, XLogP of 6.45, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 156725576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).