2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium

C21H26N2+2 — CID 72724836

IUPAC2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
SMILESc1cc[n+](CCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H26N2/c1(2-7-14-22-15-9-4-10-16-22)3-8-17-23-18-13-20-11-5-6-12-21(20)19-23/h4-6,9-13,15-16,18-19H,1-3,7-8,14,17H2/q+2
InChIKeyLYSYREGAWZUWGY-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.07
Rot. Bonds8

About 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium

2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium (PubChem CID 72724836) has the molecular formula C21H26N2+2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
PubChem CID72724836
Molecular FormulaC21H26N2+2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
SMILESc1cc[n+](CCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H26N2/c1(2-7-14-22-15-9-4-10-16-22)3-8-17-23-18-13-20-11-5-6-12-21(20)19-23/h4-6,9-13,15-16,18-19H,1-3,7-8,14,17H2/q+2
InChIKeyLYSYREGAWZUWGY-UHFFFAOYSA-N
XLogP4.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.07
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-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium?
The IUPAC name of 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium (CID 72724836) is 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium?
The canonical SMILES for 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium is c1cc[n+](CCCCCCC[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium?
The InChIKey is LYSYREGAWZUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1(2-7-14-22-15-9-4-10-16-22)3-8-17-23-18-13-20-11-5-6-12-21(20)19-23/h4-6,9-13,15-16,18-19H,1-3,7-8,14,17H2/q+2.
What are the key properties of 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium?
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium has a molecular weight of 306.45 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium is sourced from PubChem (CID 72724836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).