[(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride

C30H34BrCl2N3O — CID 162024152

About [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride

[(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride (PubChem CID 162024152) has the molecular formula C30H34BrCl2N3O and a molecular weight of 603.43 g/mol. Its IUPAC name is [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride.

Molecular Properties

• Compound Name: [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride
• PubChem CID: 162024152
• Molecular Formula: C30H34BrCl2N3O
• Molecular Weight: 603.43 g/mol
• Exact Mass: 601.13
• IUPAC Name: [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride
• SMILES: O=C([C@@H]1C[NH2+]C[C@]12C[NH2+]Cc1c(Br)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C30H32BrN3O.2ClH/c31-27-13-7-12-25-24(27)17-32-19-30(25)20-33-18-26(30)29(35)34-15-14-23(21-8-3-1-4-9-21)16-28(34)22-10-5-2-6-11-22;;/h1-13,23,26,28,32-33H,14-20H2;2*1H/t23-,26+,28+,30+;;/m1../s1
• InChIKey: YLFSMPPBIRMQSU-QJXJHSGSSA-N
• XLogP: -2.89
• TPSA: 53.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.43
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride?

The IUPAC name of [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride (CID 162024152) is [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride.

What is the SMILES notation for [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride?

The canonical SMILES for [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride is O=C([C@@H]1C[NH2+]C[C@]12C[NH2+]Cc1c(Br)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.[Cl-].[Cl-].

What is the InChIKey of [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride?

The InChIKey is YLFSMPPBIRMQSU-QJXJHSGSSA-N. The full InChI is InChI=1S/C30H32BrN3O.2ClH/c31-27-13-7-12-25-24(27)17-32-19-30(25)20-33-18-26(30)29(35)34-15-14-23(21-8-3-1-4-9-21)16-28(34)22-10-5-2-6-11-22;;/h1-13,23,26,28,32-33H,14-20H2;2*1H/t23-,26+,28+,30+;;/m1../s1.

What are the key properties of [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride?

[(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride has a molecular weight of 603.43 g/mol, XLogP of -2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride is sourced from PubChem (CID 162024152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).