bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)

C74H74F6N12O10 — CID 140537949

About bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)

bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate) (PubChem CID 140537949) has the molecular formula C74H74F6N12O10 and a molecular weight of 1405.47 g/mol. Its IUPAC name is bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 140537949
• Molecular Formula: C74H74F6N12O10
• Molecular Weight: 1405.47 g/mol
• Exact Mass: 1404.56
• IUPAC Name: bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C35H36N6O3.2C2HF3O2/c2*1-23-28(29-20-27(44-2)15-16-30(29)38-23)21-34(42)39-31(11-5-7-17-36-33-12-6-8-18-41(33)43)35-37-22-32(40-35)26-14-13-24-9-3-4-10-25(24)19-26;2*3-2(4,5)1(6)7/h2*3-4,6,8-10,12-16,18-20,22,31,38,43H,5,7,11,17,21H2,1-2H3,(H,37,40)(H,39,42);2*(H,6,7)/b2*36-33-;;/t2*31-;;/m00../s1
• InChIKey: HHFBYDLEOMEEQO-GTNHHMEKSA-N
• XLogP: 9.91
• TPSA: 323.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.47
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate) (CID 140537949) is bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate) is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is HHFBYDLEOMEEQO-GTNHHMEKSA-N. The full InChI is InChI=1S/2C35H36N6O3.2C2HF3O2/c2*1-23-28(29-20-27(44-2)15-16-30(29)38-23)21-34(42)39-31(11-5-7-17-36-33-12-6-8-18-41(33)43)35-37-22-32(40-35)26-14-13-24-9-3-4-10-25(24)19-26;2*3-2(4,5)1(6)7/h2*3-4,6,8-10,12-16,18-20,22,31,38,43H,5,7,11,17,21H2,1-2H3,(H,37,40)(H,39,42);2*(H,6,7)/b2*36-33-;;/t2*31-;;/m00../s1.

What are the key properties of bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate)?

bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1405.47 g/mol, XLogP of 9.91, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140537949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).