N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine

C28H41N2O3+ — CID 129295173

IUPACN-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
SMILESCOCCNCCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O3/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3/q+1
InChIKeyIPYTYWARKIQMCT-UHFFFAOYSA-N
MW453.65 g/mol
LogP3.51
Rot. Bonds16

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

N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine (PubChem CID 129295173) has the molecular formula C28H41N2O3+ and a molecular weight of 453.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
PubChem CID129295173
Molecular FormulaC28H41N2O3+
Molecular Weight453.65 g/mol
Exact Mass453.31
IUPAC NameN-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
SMILESCOCCNCCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O3/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3/q+1
InChIKeyIPYTYWARKIQMCT-UHFFFAOYSA-N
XLogP3.51
TPSA42.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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
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
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
2-(2-ethylphenyl)-N-(2-methoxyethyl)ethanamine
CID 64868119
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
2-(2,3-dichlorophenyl)-N-(2-methoxyethyl)ethanamine
CID 62800794
2-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 107937029
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094
2-[3-(2-methoxyethylamino)propyl]aniline
CID 107274451
4-[(2-chlorophenyl)methoxy]-N-(2-methoxyethyl)butan-1-amine
CID 62566151
3-(2-cyclobutylphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 114606219
3-(3,4-dihydro-2H-chromen-8-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114746898

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine?
The IUPAC name of N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine (CID 129295173) is N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine is COCCNCCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine?
The InChIKey is IPYTYWARKIQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N2O3/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3/q+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine?
N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine has a molecular weight of 453.65 g/mol, XLogP of 3.51, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine is sourced from PubChem (CID 129295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).