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

C34H54N6+2 — CID 20817985

IUPAC4-[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
SMILESNc1ccc(N2CCC([N+]3(CCCCCC[N+]4(C5CCN(c6ccc(N)cc6)C5)CCCC4)CCCC3)C2)cc1
InChIInChI=1S/C34H54N6/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/q+2
InChIKeyRQIJLXPIHYNUQF-UHFFFAOYSA-N
MW546.85 g/mol
LogP5.49
Rot. Bonds11

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

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 (PubChem CID 20817985) has the molecular formula C34H54N6+2 and a molecular weight of 546.85 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.

Molecular Properties

Compound Name4-[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
PubChem CID20817985
Molecular FormulaC34H54N6+2
Molecular Weight546.85 g/mol
Exact Mass546.44
IUPAC Name4-[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
SMILESNc1ccc(N2CCC([N+]3(CCCCCC[N+]4(C5CCN(c6ccc(N)cc6)C5)CCCC4)CCCC3)C2)cc1
InChIInChI=1S/C34H54N6/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/q+2
InChIKeyRQIJLXPIHYNUQF-UHFFFAOYSA-N
XLogP5.49
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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?
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 (CID 20817985) 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.
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?
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 is Nc1ccc(N2CCC([N+]3(CCCCCC[N+]4(C5CCN(c6ccc(N)cc6)C5)CCCC4)CCCC3)C2)cc1.
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?
The InChIKey is RQIJLXPIHYNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N6/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/q+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?
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 has a molecular weight of 546.85 g/mol, XLogP of 5.49, 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 is sourced from PubChem (CID 20817985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).