4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride

C28H42Cl2N6 — CID 22341939

About 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride

4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride (PubChem CID 22341939) has the molecular formula C28H42Cl2N6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride.

Molecular Properties

• Compound Name: 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride
• PubChem CID: 22341939
• Molecular Formula: C28H42Cl2N6
• Molecular Weight: 533.59 g/mol
• Exact Mass: 532.28
• IUPAC Name: 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride
• SMILES: Nc1ccc(N2CCCC2C[N+]23CC[N+](CC4CCCN4c4ccc(N)cc4)(CC2)CC3)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C28H42N6.2ClH/c29-23-5-9-25(10-6-23)31-13-1-3-27(31)21-33-15-18-34(19-16-33,20-17-33)22-28-4-2-14-32(28)26-11-7-24(30)8-12-26;;/h5-12,27-28H,1-4,13-22,29-30H2;2*1H/q+2;;/p-2
• InChIKey: CHOZUFYOGRXDIQ-UHFFFAOYSA-L
• XLogP: -2.84
• TPSA: 58.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?

The IUPAC name of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride (CID 22341939) is 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride.

What is the SMILES notation for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?

The canonical SMILES for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride is Nc1ccc(N2CCCC2C[N+]23CC[N+](CC4CCCN4c4ccc(N)cc4)(CC2)CC3)cc1.[Cl-].[Cl-].

What is the InChIKey of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?

The InChIKey is CHOZUFYOGRXDIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42N6.2ClH/c29-23-5-9-25(10-6-23)31-13-1-3-27(31)21-33-15-18-34(19-16-33,20-17-33)22-28-4-2-14-32(28)26-11-7-24(30)8-12-26;;/h5-12,27-28H,1-4,13-22,29-30H2;2*1H/q+2;;/p-2.

What are the key properties of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?

4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride has a molecular weight of 533.59 g/mol, XLogP of -2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride is sourced from PubChem (CID 22341939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).