2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium

C17H26N2+2 — CID 129285430

IUPAC2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1
InChIInChI=1S/C17H26N2/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-8,15H,2,5-6,9-14H2,1H3/q+2
InChIKeyGTAFYVOOOQVPIM-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium

2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129285430) has the molecular formula C17H26N2+2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129285430
Molecular FormulaC17H26N2+2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1
InChIInChI=1S/C17H26N2/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-8,15H,2,5-6,9-14H2,1H3/q+2
InChIKeyGTAFYVOOOQVPIM-UHFFFAOYSA-N
XLogP2.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129285430) is 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium is C[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1.
What is the InChIKey of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is GTAFYVOOOQVPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-8,15H,2,5-6,9-14H2,1H3/q+2.
What are the key properties of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium?
2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 258.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129285430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).