5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide

C31H30BrCl3N2O2 — CID 127043225

About 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide

5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (PubChem CID 127043225) has the molecular formula C31H30BrCl3N2O2 and a molecular weight of 648.86 g/mol. Its IUPAC name is 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide.

Molecular Properties

• Compound Name: 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
• PubChem CID: 127043225
• Molecular Formula: C31H30BrCl3N2O2
• Molecular Weight: 648.86 g/mol
• Exact Mass: 646.06
• IUPAC Name: 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
• SMILES: O=C1CC(C(=O)N2CCc3ccccc3C2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21.[Br-]
• InChI: InChI=1S/C31H30Cl3N2O2.BrH/c32-22-9-10-25-26(15-22)27(17-30(25)37)31(38)35-12-11-20-5-1-2-6-24(20)29(35)19-36(13-3-4-14-36)18-21-7-8-23(33)16-28(21)34;/h1-2,5-10,15-16,27,29H,3-4,11-14,17-19H2;1H/q+1;/p-1
• InChIKey: MTXYJNDSSNOIKR-UHFFFAOYSA-M
• XLogP: 4.26
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The IUPAC name of 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (CID 127043225) is 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide.

What is the SMILES notation for 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The canonical SMILES for 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide is O=C1CC(C(=O)N2CCc3ccccc3C2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21.[Br-].

What is the InChIKey of 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The InChIKey is MTXYJNDSSNOIKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30Cl3N2O2.BrH/c32-22-9-10-25-26(15-22)27(17-30(25)37)31(38)35-12-11-20-5-1-2-6-24(20)29(35)19-36(13-3-4-14-36)18-21-7-8-23(33)16-28(21)34;/h1-2,5-10,15-16,27,29H,3-4,11-14,17-19H2;1H/q+1;/p-1.

What are the key properties of 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide has a molecular weight of 648.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 127043225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).