4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride

C34H54Cl2N6 — CID 160698764

About 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride

4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride (PubChem CID 160698764) has the molecular formula C34H54Cl2N6 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride.

Molecular Properties

• Compound Name: 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride
• PubChem CID: 160698764
• Molecular Formula: C34H54Cl2N6
• Molecular Weight: 617.75 g/mol
• Exact Mass: 616.38
• IUPAC Name: 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride
• SMILES: Nc1ccc(N2CCC([N+]3(CCCCCC[N+]4(C5CCN(c6ccc(N)cc6)C5)CCCC4)CCCC3)C2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C34H54N6.2ClH/c35-29-9-13-31(14-10-29)37-19-17-33(27-37)39(23-5-6-24-39)21-3-1-2-4-22-40(25-7-8-26-40)34-18-20-38(28-34)32-15-11-30(36)12-16-32;;/h9-16,33-34H,1-8,17-28,35-36H2;2*1H/q+2;;/p-2
• InChIKey: XSYWKEKROIYOMP-UHFFFAOYSA-L
• XLogP: -0.50
• TPSA: 58.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride?

The IUPAC name of 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride (CID 160698764) is 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride.

What is the SMILES notation for 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride?

The canonical SMILES for 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride is Nc1ccc(N2CCC([N+]3(CCCCCC[N+]4(C5CCN(c6ccc(N)cc6)C5)CCCC4)CCCC3)C2)cc1.[Cl-].[Cl-].

What is the InChIKey of 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride?

The InChIKey is XSYWKEKROIYOMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H54N6.2ClH/c35-29-9-13-31(14-10-29)37-19-17-33(27-37)39(23-5-6-24-39)21-3-1-2-4-22-40(25-7-8-26-40)34-18-20-38(28-34)32-15-11-30(36)12-16-32;;/h9-16,33-34H,1-8,17-28,35-36H2;2*1H/q+2;;/p-2.

What are the key properties of 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride?

4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride has a molecular weight of 617.75 g/mol, XLogP of -0.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride is sourced from PubChem (CID 160698764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).