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

C31H31BrCl2N2O2 — CID 127043223

About 5-chloro-3-[1-[[1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (PubChem CID 127043223) has the molecular formula C31H31BrCl2N2O2 and a molecular weight of 614.41 g/mol. Its IUPAC name is 5-chloro-3-[1-[[1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
• PubChem CID: 127043223
• Molecular Formula: C31H31BrCl2N2O2
• Molecular Weight: 614.41 g/mol
• Exact Mass: 612.09
• IUPAC Name: 5-chloro-3-[1-[[1-[(4-chlorophenyl)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)cc3)CCCC2)c2cc(Cl)ccc21.[Br-]
• InChI: InChI=1S/C31H31Cl2N2O2.BrH/c32-23-9-7-21(8-10-23)19-35(15-3-4-16-35)20-29-25-6-2-1-5-22(25)13-14-34(29)31(37)28-18-30(36)26-12-11-24(33)17-27(26)28;/h1-2,5-12,17,28-29H,3-4,13-16,18-20H2;1H/q+1;/p-1
• InChIKey: QERMYQACPQIUQE-UHFFFAOYSA-M
• XLogP: 3.60
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.41
LogP ≤ 5	3.60
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-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (CID 127043223) is 5-chloro-3-[1-[[1-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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)cc3)CCCC2)c2cc(Cl)ccc21.[Br-].

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

The InChIKey is QERMYQACPQIUQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31Cl2N2O2.BrH/c32-23-9-7-21(8-10-23)19-35(15-3-4-16-35)20-29-25-6-2-1-5-22(25)13-14-34(29)31(37)28-18-30(36)26-12-11-24(33)17-27(26)28;/h1-2,5-12,17,28-29H,3-4,13-16,18-20H2;1H/q+1;/p-1.

What are the key properties of 5-chloro-3-[1-[[1-[(4-chlorophenyl)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-[(4-chlorophenyl)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 614.41 g/mol, XLogP of 3.60, 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-[(4-chlorophenyl)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 127043223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).