2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium

C58H94N2+2 — CID 24839820

IUPAC2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C58H94N2/c1(3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-59-51-47-55-43-37-39-45-57(55)53-59)2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-50-60-52-48-56-44-38-40-46-58(56)54-60/h37-40,43-48,51-54H,1-36,41-42,49-50H2/q+2
InChIKeyPYFCIPKIRRXATP-UHFFFAOYSA-N
MW819.40 g/mol
LogP18.09
Rot. Bonds41

About 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium

2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium (PubChem CID 24839820) has the molecular formula C58H94N2+2 and a molecular weight of 819.40 g/mol. Its IUPAC name is 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
PubChem CID24839820
Molecular FormulaC58H94N2+2
Molecular Weight819.40 g/mol
Exact Mass818.74
IUPAC Name2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C58H94N2/c1(3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-59-51-47-55-43-37-39-45-57(55)53-59)2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-50-60-52-48-56-44-38-40-46-58(56)54-60/h37-40,43-48,51-54H,1-36,41-42,49-50H2/q+2
InChIKeyPYFCIPKIRRXATP-UHFFFAOYSA-N
XLogP18.09
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.40
LogP ≤ 518.09
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-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium?
The IUPAC name of 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium (CID 24839820) is 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium?
The canonical SMILES for 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium is c1ccc2c[n+](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium?
The InChIKey is PYFCIPKIRRXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94N2/c1(3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-59-51-47-55-43-37-39-45-57(55)53-59)2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-50-60-52-48-56-44-38-40-46-58(56)54-60/h37-40,43-48,51-54H,1-36,41-42,49-50H2/q+2.
What are the key properties of 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium?
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium has a molecular weight of 819.40 g/mol, XLogP of 18.09, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium is sourced from PubChem (CID 24839820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).