1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide

C48H42Br3N3 — CID 46851523

IUPAC1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
SMILESC(#Cc1cc(C#CCCC[n+]2cccc3ccccc32)cc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C48H42N3.3BrH/c1(13-30-49-35-29-43-21-7-8-24-46(43)39-49)4-18-40-36-41(19-5-2-14-31-50-33-16-25-44-22-9-11-27-47(44)50)38-42(37-40)20-6-3-15-32-51-34-17-26-45-23-10-12-28-48(45)51;;;/h7-12,16-17,21-29,33-39H,1-3,13-15,30-32H2;3*1H/q+3;;;/p-3
InChIKeyZFLAJJWJFKDPMX-UHFFFAOYSA-K
MW900.60 g/mol
LogP-0.48
Rot. Bonds9

About 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide

1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide (PubChem CID 46851523) has the molecular formula C48H42Br3N3 and a molecular weight of 900.60 g/mol. Its IUPAC name is 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
PubChem CID46851523
Molecular FormulaC48H42Br3N3
Molecular Weight900.60 g/mol
Exact Mass897.09
IUPAC Name1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
SMILESC(#Cc1cc(C#CCCC[n+]2cccc3ccccc32)cc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C48H42N3.3BrH/c1(13-30-49-35-29-43-21-7-8-24-46(43)39-49)4-18-40-36-41(19-5-2-14-31-50-33-16-25-44-22-9-11-27-47(44)50)38-42(37-40)20-6-3-15-32-51-34-17-26-45-23-10-12-28-48(45)51;;;/h7-12,16-17,21-29,33-39H,1-3,13-15,30-32H2;3*1H/q+3;;;/p-3
InChIKeyZFLAJJWJFKDPMX-UHFFFAOYSA-K
XLogP-0.48
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500900.60
LogP ≤ 5-0.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide?
The IUPAC name of 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide (CID 46851523) is 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide?
The canonical SMILES for 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide is C(#Cc1cc(C#CCCC[n+]2cccc3ccccc32)cc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide?
The InChIKey is ZFLAJJWJFKDPMX-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H42N3.3BrH/c1(13-30-49-35-29-43-21-7-8-24-46(43)39-49)4-18-40-36-41(19-5-2-14-31-50-33-16-25-44-22-9-11-27-47(44)50)38-42(37-40)20-6-3-15-32-51-34-17-26-45-23-10-12-28-48(45)51;;;/h7-12,16-17,21-29,33-39H,1-3,13-15,30-32H2;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide?
1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide has a molecular weight of 900.60 g/mol, XLogP of -0.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide is sourced from PubChem (CID 46851523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).