2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide

C48H54Br3N3 — CID 23729447

IUPAC2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide
SMILES[Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)cc(CCCCC[n+]4ccc5ccccc5c4)c3)ccc2c1
InChIInChI=1S/C48H54N3.3BrH/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51;;;/h7-12,19-27,31-39H,1-6,13-18,28-30H2;3*1H/q+3;;;/p-3
InChIKeyZTWGOPYWTOYGGM-UHFFFAOYSA-K
MW912.69 g/mol
LogP1.26
Rot. Bonds18

About 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide

2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide (PubChem CID 23729447) has the molecular formula C48H54Br3N3 and a molecular weight of 912.69 g/mol. Its IUPAC name is 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide.

Molecular Properties

Compound Name2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide
PubChem CID23729447
Molecular FormulaC48H54Br3N3
Molecular Weight912.69 g/mol
Exact Mass909.19
IUPAC Name2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide
SMILES[Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)cc(CCCCC[n+]4ccc5ccccc5c4)c3)ccc2c1
InChIInChI=1S/C48H54N3.3BrH/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51;;;/h7-12,19-27,31-39H,1-6,13-18,28-30H2;3*1H/q+3;;;/p-3
InChIKeyZTWGOPYWTOYGGM-UHFFFAOYSA-K
XLogP1.26
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.69
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide?
The IUPAC name of 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide (CID 23729447) is 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide.
What is the SMILES notation for 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide?
The canonical SMILES for 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide is [Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)cc(CCCCC[n+]4ccc5ccccc5c4)c3)ccc2c1.
What is the InChIKey of 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide?
The InChIKey is ZTWGOPYWTOYGGM-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H54N3.3BrH/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51;;;/h7-12,19-27,31-39H,1-6,13-18,28-30H2;3*1H/q+3;;;/p-3.
What are the key properties of 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide?
2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide has a molecular weight of 912.69 g/mol, XLogP of 1.26, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tribromide is sourced from PubChem (CID 23729447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).