1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium

C34H38N2+2 — CID 123669078

IUPAC1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
SMILESc1ccc(CCCCCc2[nH+]ccc3ccccc23)c(CCCCCc2[nH+]ccc3ccccc23)c1
InChIInChI=1S/C34H36N2/c1(5-21-33-31-19-11-9-17-29(31)23-25-35-33)3-13-27-15-7-8-16-28(27)14-4-2-6-22-34-32-20-12-10-18-30(32)24-26-36-34/h7-12,15-20,23-26H,1-6,13-14,21-22H2/p+2
InChIKeyAQZGFBLBBGWPAX-UHFFFAOYSA-P
MW474.69 g/mol
LogP7.53
Rot. Bonds12

About 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium

1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium (PubChem CID 123669078) has the molecular formula C34H38N2+2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium.

Molecular Properties

Compound Name1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
PubChem CID123669078
Molecular FormulaC34H38N2+2
Molecular Weight474.69 g/mol
Exact Mass474.30
IUPAC Name1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
SMILESc1ccc(CCCCCc2[nH+]ccc3ccccc23)c(CCCCCc2[nH+]ccc3ccccc23)c1
InChIInChI=1S/C34H36N2/c1(5-21-33-31-19-11-9-17-29(31)23-25-35-33)3-13-27-15-7-8-16-28(27)14-4-2-6-22-34-32-20-12-10-18-30(32)24-26-36-34/h7-12,15-20,23-26H,1-6,13-14,21-22H2/p+2
InChIKeyAQZGFBLBBGWPAX-UHFFFAOYSA-P
XLogP7.53
TPSA28.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium with MolForge

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Related Compounds

1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
CID 158664073
1-dodecylisoquinolin-2-ium iodide
CID 69164216
1-tetradecylisoquinolin-2-ium bromide
CID 68613784
1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
CID 67593872
1-ethylisoquinolin-2-ium iodide
CID 68720841
8-naphthalen-1-yloctan-1-amine
CID 100987116
1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
1-(4-fluorobutyl)naphthalene
CID 174977280
5-naphthalen-1-ylpentyl thiohypochlorite
CID 139608477
1-non-8-enylnaphthalene
CID 101304361
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium?
The IUPAC name of 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium (CID 123669078) is 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium.
What is the SMILES notation for 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium?
The canonical SMILES for 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium is c1ccc(CCCCCc2[nH+]ccc3ccccc23)c(CCCCCc2[nH+]ccc3ccccc23)c1.
What is the InChIKey of 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium?
The InChIKey is AQZGFBLBBGWPAX-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H36N2/c1(5-21-33-31-19-11-9-17-29(31)23-25-35-33)3-13-27-15-7-8-16-28(27)14-4-2-6-22-34-32-20-12-10-18-30(32)24-26-36-34/h7-12,15-20,23-26H,1-6,13-14,21-22H2/p+2.
What are the key properties of 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium?
1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium has a molecular weight of 474.69 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium is sourced from PubChem (CID 123669078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).