2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide

C34H30Br2N2 — CID 24742839

IUPAC2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide
SMILESC(#Cc1ccccc1C#CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-]
InChIInChI=1S/C34H30N2.2BrH/c1(11-23-35-25-21-31-17-7-9-19-33(31)27-35)3-13-29-15-5-6-16-30(29)14-4-2-12-24-36-26-22-32-18-8-10-20-34(32)28-36;;/h5-10,15-22,25-28H,1-2,11-12,23-24H2;2*1H/q+2;;/p-2
InChIKeyIGPDJKUYCBAWHB-UHFFFAOYSA-L
MW626.44 g/mol
LogP0.24
Rot. Bonds6

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

2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide (PubChem CID 24742839) has the molecular formula C34H30Br2N2 and a molecular weight of 626.44 g/mol. Its IUPAC name is 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide
PubChem CID24742839
Molecular FormulaC34H30Br2N2
Molecular Weight626.44 g/mol
Exact Mass624.08
IUPAC Name2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide
SMILESC(#Cc1ccccc1C#CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-]
InChIInChI=1S/C34H30N2.2BrH/c1(11-23-35-25-21-31-17-7-9-19-33(31)27-35)3-13-29-15-5-6-16-30(29)14-4-2-12-24-36-26-22-32-18-8-10-20-34(32)28-36;;/h5-10,15-22,25-28H,1-2,11-12,23-24H2;2*1H/q+2;;/p-2
InChIKeyIGPDJKUYCBAWHB-UHFFFAOYSA-L
XLogP0.24
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.44
LogP ≤ 50.24
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 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide?
The IUPAC name of 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide (CID 24742839) is 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide?
The canonical SMILES for 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide is C(#Cc1ccccc1C#CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1.[Br-].[Br-].
What is the InChIKey of 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide?
The InChIKey is IGPDJKUYCBAWHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H30N2.2BrH/c1(11-23-35-25-21-31-17-7-9-19-33(31)27-35)3-13-29-15-5-6-16-30(29)14-4-2-12-24-36-26-22-32-18-8-10-20-34(32)28-36;;/h5-10,15-22,25-28H,1-2,11-12,23-24H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide?
2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide has a molecular weight of 626.44 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide is sourced from PubChem (CID 24742839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).