2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide

C34H38Br2N2 — CID 24743355

IUPAC2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1cc(CCCCC[n+]2ccc3ccccc3c2)cc(CCCCC[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C34H38N2.2BrH/c1(9-22-35-24-20-31-16-5-7-18-33(31)27-35)3-12-29-14-11-15-30(26-29)13-4-2-10-23-36-25-21-32-17-6-8-19-34(32)28-36;;/h5-8,11,14-21,24-28H,1-4,9-10,12-13,22-23H2;2*1H/q+2;;/p-2
InChIKeyBTGJNFBPKLRIRG-UHFFFAOYSA-L
MW634.50 g/mol
LogP1.40
Rot. Bonds12

About 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide

2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide (PubChem CID 24743355) has the molecular formula C34H38Br2N2 and a molecular weight of 634.50 g/mol. Its IUPAC name is 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
PubChem CID24743355
Molecular FormulaC34H38Br2N2
Molecular Weight634.50 g/mol
Exact Mass632.14
IUPAC Name2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1cc(CCCCC[n+]2ccc3ccccc3c2)cc(CCCCC[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C34H38N2.2BrH/c1(9-22-35-24-20-31-16-5-7-18-33(31)27-35)3-12-29-14-11-15-30(26-29)13-4-2-10-23-36-25-21-32-17-6-8-19-34(32)28-36;;/h5-8,11,14-21,24-28H,1-4,9-10,12-13,22-23H2;2*1H/q+2;;/p-2
InChIKeyBTGJNFBPKLRIRG-UHFFFAOYSA-L
XLogP1.40
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.50
LogP ≤ 51.40
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-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide?
The IUPAC name of 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide (CID 24743355) is 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide?
The canonical SMILES for 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide is [Br-].[Br-].c1cc(CCCCC[n+]2ccc3ccccc3c2)cc(CCCCC[n+]2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide?
The InChIKey is BTGJNFBPKLRIRG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N2.2BrH/c1(9-22-35-24-20-31-16-5-7-18-33(31)27-35)3-12-29-14-11-15-30(26-29)13-4-2-10-23-36-25-21-32-17-6-8-19-34(32)28-36;;/h5-8,11,14-21,24-28H,1-4,9-10,12-13,22-23H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide?
2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide has a molecular weight of 634.50 g/mol, XLogP of 1.40, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide is sourced from PubChem (CID 24743355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).