1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide

C17H17IN2 — CID 13384159

IUPAC1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide
SMILESCCc1nc(-c2cccc[n+]2C)cc2ccccc12.[I-]
InChIInChI=1S/C17H17N2.HI/c1-3-15-14-9-5-4-8-13(14)12-16(18-15)17-10-6-7-11-19(17)2;/h4-12H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyPBTNZQXGOBLVNM-UHFFFAOYSA-M
MW376.24 g/mol
LogP0.29
Rot. Bonds2

About 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide

1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide (PubChem CID 13384159) has the molecular formula C17H17IN2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide
PubChem CID13384159
Molecular FormulaC17H17IN2
Molecular Weight376.24 g/mol
Exact Mass376.04
IUPAC Name1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide
SMILESCCc1nc(-c2cccc[n+]2C)cc2ccccc12.[I-]
InChIInChI=1S/C17H17N2.HI/c1-3-15-14-9-5-4-8-13(14)12-16(18-15)17-10-6-7-11-19(17)2;/h4-12H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyPBTNZQXGOBLVNM-UHFFFAOYSA-M
XLogP0.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide?
The IUPAC name of 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide (CID 13384159) is 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide.
What is the SMILES notation for 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide?
The canonical SMILES for 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide is CCc1nc(-c2cccc[n+]2C)cc2ccccc12.[I-].
What is the InChIKey of 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide?
The InChIKey is PBTNZQXGOBLVNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2.HI/c1-3-15-14-9-5-4-8-13(14)12-16(18-15)17-10-6-7-11-19(17)2;/h4-12H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide?
1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide has a molecular weight of 376.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide is sourced from PubChem (CID 13384159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).