[(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide

C28H32IN3O — CID 11215018

About [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide

[(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide (PubChem CID 11215018) has the molecular formula C28H32IN3O and a molecular weight of 553.49 g/mol. Its IUPAC name is [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide.

Molecular Properties

• Compound Name: [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
• PubChem CID: 11215018
• Molecular Formula: C28H32IN3O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.16
• IUPAC Name: [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
• SMILES: C[n+]1ccc(N2CCCC2)c(C(=O)N2CCC[C@H]2C(c2ccccc2)c2ccccc2)c1.[I-]
• InChI: InChI=1S/C28H32N3O.HI/c1-29-20-16-25(30-17-8-9-18-30)24(21-29)28(32)31-19-10-15-26(31)27(22-11-4-2-5-12-22)23-13-6-3-7-14-23;/h2-7,11-14,16,20-21,26-27H,8-10,15,17-19H2,1H3;1H/q+1;/p-1/t26-;/m0./s1
• InChIKey: FGRHKSRCVWPBAP-SNYZSRNZSA-M
• XLogP: 1.55
• TPSA: 27.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?

The IUPAC name of [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide (CID 11215018) is [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide.

What is the SMILES notation for [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?

The canonical SMILES for [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide is C[n+]1ccc(N2CCCC2)c(C(=O)N2CCC[C@H]2C(c2ccccc2)c2ccccc2)c1.[I-].

What is the InChIKey of [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?

The InChIKey is FGRHKSRCVWPBAP-SNYZSRNZSA-M. The full InChI is InChI=1S/C28H32N3O.HI/c1-29-20-16-25(30-17-8-9-18-30)24(21-29)28(32)31-19-10-15-26(31)27(22-11-4-2-5-12-22)23-13-6-3-7-14-23;/h2-7,11-14,16,20-21,26-27H,8-10,15,17-19H2,1H3;1H/q+1;/p-1/t26-;/m0./s1.

What are the key properties of [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?

[(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide has a molecular weight of 553.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide is sourced from PubChem (CID 11215018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).