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

C29H41N2O3+ — CID 129295171

IUPACN-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C29H41N2O3/c1-24(27-10-6-4-8-25(27)12-16-30-17-22-32-2)14-20-34-21-15-29-28-11-7-5-9-26(28)13-18-31(29)19-23-33-3/h4-11,30H,1,12-23H2,2-3H3/q+1
InChIKeyBCGMTQFXEZFNHW-UHFFFAOYSA-N
MW465.66 g/mol
LogP3.98
Rot. Bonds16

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

N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine (PubChem CID 129295171) has the molecular formula C29H41N2O3+ and a molecular weight of 465.66 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine
PubChem CID129295171
Molecular FormulaC29H41N2O3+
Molecular Weight465.66 g/mol
Exact Mass465.31
IUPAC NameN-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C29H41N2O3/c1-24(27-10-6-4-8-25(27)12-16-30-17-22-32-2)14-20-34-21-15-29-28-11-7-5-9-26(28)13-18-31(29)19-23-33-3/h4-11,30H,1,12-23H2,2-3H3/q+1
InChIKeyBCGMTQFXEZFNHW-UHFFFAOYSA-N
XLogP3.98
TPSA42.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 53.98
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

Ethanamine, N,N-diethyl-2-(2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)ethoxy)-, dihydrochloride
CID 3079737
(R)-4-Phenyl-2-[(S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole
CID 91349077
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
CID 3079738
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
2-(2-Methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide
CID 129285208
2-(2-Methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129285209
N-(2-methoxyethyl)-2-[2-[4-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethanamine
CID 129295156
2-(2-Methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129295165
2-(2-Methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium
CID 129295166
2-(2-Methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium
CID 129295168
N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine
CID 129295169
N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]ethanamine
CID 129295170

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine (CID 129295171) is N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine is C=C(CCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine?
The InChIKey is BCGMTQFXEZFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O3/c1-24(27-10-6-4-8-25(27)12-16-30-17-22-32-2)14-20-34-21-15-29-28-11-7-5-9-26(28)13-18-31(29)19-23-33-3/h4-11,30H,1,12-23H2,2-3H3/q+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine?
N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine has a molecular weight of 465.66 g/mol, XLogP of 3.98, 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-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine is sourced from PubChem (CID 129295171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).