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

C26H34N2O2+2 — CID 129285193

IUPAC2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(CCOCCOCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C26H34N2O2/c1-27-15-11-21-7-3-5-9-23(21)25(27)13-17-29-19-20-30-18-14-26-24-10-6-4-8-22(24)12-16-28(26)2/h3-10H,11-20H2,1-2H3/q+2
InChIKeyKFDPXUJSFWFXRX-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.18
Rot. Bonds9

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

2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129285193) has the molecular formula C26H34N2O2+2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129285193
Molecular FormulaC26H34N2O2+2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(CCOCCOCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C26H34N2O2/c1-27-15-11-21-7-3-5-9-23(21)25(27)13-17-29-19-20-30-18-14-26-24-10-6-4-8-22(24)12-16-28(26)2/h3-10H,11-20H2,1-2H3/q+2
InChIKeyKFDPXUJSFWFXRX-UHFFFAOYSA-N
XLogP3.18
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129285193) is 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is C[N+]1=C(CCOCCOCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is KFDPXUJSFWFXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-27-15-11-21-7-3-5-9-23(21)25(27)13-17-29-19-20-30-18-14-26-24-10-6-4-8-22(24)12-16-28(26)2/h3-10H,11-20H2,1-2H3/q+2.
What are the key properties of 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 406.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129285193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).