2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium

C27H38N2O2+2 — CID 129295163

IUPAC2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1
InChIInChI=1S/C27H38N2O2/c1-29(19-21-31-3)18-15-23-9-5-7-11-25(23)27(29)13-12-26-24-10-6-4-8-22(24)14-16-28(26)17-20-30-2/h4-11,27H,12-21H2,1-3H3/q+2
InChIKeyOUXOGGKEVREQLU-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.86
Rot. Bonds9

About 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium

2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295163) has the molecular formula C27H38N2O2+2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129295163
Molecular FormulaC27H38N2O2+2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1
InChIInChI=1S/C27H38N2O2/c1-29(19-21-31-3)18-15-23-9-5-7-11-25(23)27(29)13-12-26-24-10-6-4-8-22(24)14-16-28(26)17-20-30-2/h4-11,27H,12-21H2,1-3H3/q+2
InChIKeyOUXOGGKEVREQLU-UHFFFAOYSA-N
XLogP3.86
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129295160
N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
CID 129295173
N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine
CID 129295172
bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium
CID 145339243
[(1S,2R)-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]methyl-trimethylsilane
CID 10249736
(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 10103975
2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium
CID 129295182
ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 145339265
5-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pentan-1-amine
CID 112754245
2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104648344
1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
CID 104649053
2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
CID 10830482

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129295163) is 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is OUXOGGKEVREQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-29(19-21-31-3)18-15-23-9-5-7-11-25(23)27(29)13-12-26-24-10-6-4-8-22(24)14-16-28(26)17-20-30-2/h4-11,27H,12-21H2,1-3H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 422.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).