2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium

C27H36N2O2+2 — CID 129295166

IUPAC2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C27H36N2O2/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2/h3-6,8-11H,7,12-21H2,1-2H3/q+2
InChIKeyUGNRMYQADMMLAQ-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.57
Rot. Bonds10

About 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium

2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295166) has the molecular formula C27H36N2O2+2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129295166
Molecular FormulaC27H36N2O2+2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C27H36N2O2/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2/h3-6,8-11H,7,12-21H2,1-2H3/q+2
InChIKeyUGNRMYQADMMLAQ-UHFFFAOYSA-N
XLogP3.57
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium (CID 129295166) is 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is UGNRMYQADMMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2/h3-6,8-11H,7,12-21H2,1-2H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 420.60 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).