1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide

C48H54Br3N3 — CID 23729420

IUPAC1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide
SMILES[Br-].[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCc1cc(CCCCC[n+]2cccc3ccccc32)cc(CCCCC[n+]2cccc3ccccc32)c1
InChIInChI=1S/C48H54N3.3BrH/c1(13-31-49-34-16-25-43-22-7-10-28-46(43)49)4-19-40-37-41(20-5-2-14-32-50-35-17-26-44-23-8-11-29-47(44)50)39-42(38-40)21-6-3-15-33-51-36-18-27-45-24-9-12-30-48(45)51;;;/h7-12,16-18,22-30,34-39H,1-6,13-15,19-21,31-33H2;3*1H/q+3;;;/p-3
InChIKeyYWHLHXDASNWZHK-UHFFFAOYSA-K
MW912.69 g/mol
LogP1.26
Rot. Bonds18

About 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide

1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide (PubChem CID 23729420) has the molecular formula C48H54Br3N3 and a molecular weight of 912.69 g/mol. Its IUPAC name is 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide
PubChem CID23729420
Molecular FormulaC48H54Br3N3
Molecular Weight912.69 g/mol
Exact Mass909.19
IUPAC Name1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide
SMILES[Br-].[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCc1cc(CCCCC[n+]2cccc3ccccc32)cc(CCCCC[n+]2cccc3ccccc32)c1
InChIInChI=1S/C48H54N3.3BrH/c1(13-31-49-34-16-25-43-22-7-10-28-46(43)49)4-19-40-37-41(20-5-2-14-32-50-35-17-26-44-23-8-11-29-47(44)50)39-42(38-40)21-6-3-15-33-51-36-18-27-45-24-9-12-30-48(45)51;;;/h7-12,16-18,22-30,34-39H,1-6,13-15,19-21,31-33H2;3*1H/q+3;;;/p-3
InChIKeyYWHLHXDASNWZHK-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 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide (CID 23729420) is 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide is [Br-].[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCc1cc(CCCCC[n+]2cccc3ccccc32)cc(CCCCC[n+]2cccc3ccccc32)c1.
What is the InChIKey of 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide?
The InChIKey is YWHLHXDASNWZHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H54N3.3BrH/c1(13-31-49-34-16-25-43-22-7-10-28-46(43)49)4-19-40-37-41(20-5-2-14-32-50-35-17-26-44-23-8-11-29-47(44)50)39-42(38-40)21-6-3-15-33-51-36-18-27-45-24-9-12-30-48(45)51;;;/h7-12,16-18,22-30,34-39H,1-6,13-15,19-21,31-33H2;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide?
1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-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 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium tribromide is sourced from PubChem (CID 23729420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).