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

C28H38N2O2+2 — CID 129295168

IUPAC2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C28H38N2O2/c1-31-21-19-29-17-15-23-9-3-5-11-25(23)27(29)13-7-8-14-28-26-12-6-4-10-24(26)16-18-30(28)20-22-32-2/h3-6,9-12H,7-8,13-22H2,1-2H3/q+2
InChIKeyIZEIHDHGTUFFCW-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.96
Rot. Bonds11

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

2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295168) has the molecular formula C28H38N2O2+2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129295168
Molecular FormulaC28H38N2O2+2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C28H38N2O2/c1-31-21-19-29-17-15-23-9-3-5-11-25(23)27(29)13-7-8-14-28-26-12-6-4-10-24(26)16-18-30(28)20-22-32-2/h3-6,9-12H,7-8,13-22H2,1-2H3/q+2
InChIKeyIZEIHDHGTUFFCW-UHFFFAOYSA-N
XLogP3.96
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.96
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'}

Analyze 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium with MolForge

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Related Compounds

Isoquinoline, 3,4-dihydro-7-methyl-3-(4-morpholinylmethyl)-1-phenyl-, dihydrochloride
CID 3068685
Ethanamine, N,N-diethyl-2-(2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)ethoxy)-, dihydrochloride
CID 3079737
Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(2-(4-morpholinyl)ethyl)-, dihydrochloride
CID 3079741
N-[1-(4-fluorophenyl)-5-[2-(3-morpholin-4-ylpropyl)phenyl]pentylidene]hydroxylamine
CID 88689804
N-[1-(4-fluorophenyl)-4-[2-(3-morpholin-4-ylpropyl)phenyl]butylidene]hydroxylamine
CID 88690423
4-(1,4-diphenyl-6,7,8,8a-tetrahydro-5H-phthalazin-4a-yl)morpholine
CID 73844492
4-(1,4-Diphenyl-5,6,7,8,9,9a-hexahydrocyclohepta[d]pyridazin-4a-yl)morpholine
CID 73844493
4-(1,4-diphenyl-6,7,8,9,10,10a-hexahydro-5H-cycloocta[d]pyridazin-4a-yl)morpholine
CID 73844494
(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide
CID 135006442
N,N-dimethyl-3-(1-phenyl-3,4-dihydroisoquinolin-3-yl)propan-1-amine
CID 3068660
4-[(7-Methyl-1-phenyl-3,4-dihydroisoquinolin-3-yl)methyl]morpholine
CID 3068686
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
CID 3079738

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium (CID 129295168) is 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is IZEIHDHGTUFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-31-21-19-29-17-15-23-9-3-5-11-25(23)27(29)13-7-8-14-28-26-12-6-4-10-24(26)16-18-30(28)20-22-32-2/h3-6,9-12H,7-8,13-22H2,1-2H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 434.62 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).