N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine

C29H41N2O2+ — CID 129295172

IUPACN-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C29H41N2O2/c1-24(27-13-7-5-11-25(27)16-18-30-19-22-32-2)10-4-9-15-29-28-14-8-6-12-26(28)17-20-31(29)21-23-33-3/h5-8,11-14,30H,1,4,9-10,15-23H2,2-3H3/q+1
InChIKeyIALPWKQDTJDIFJ-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.74
Rot. Bonds15

About N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine

N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine (PubChem CID 129295172) has the molecular formula C29H41N2O2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine
PubChem CID129295172
Molecular FormulaC29H41N2O2+
Molecular Weight449.66 g/mol
Exact Mass449.32
IUPAC NameN-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C29H41N2O2/c1-24(27-13-7-5-11-25(27)16-18-30-19-22-32-2)10-4-9-15-29-28-14-8-6-12-26(28)17-20-31(29)21-23-33-3/h5-8,11-14,30H,1,4,9-10,15-23H2,2-3H3/q+1
InChIKeyIALPWKQDTJDIFJ-UHFFFAOYSA-N
XLogP4.74
TPSA33.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
CID 129295173
N-methyl-2-[2-[6-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)hex-1-en-2-yl]phenyl]ethanamine
CID 129295181
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-methyl-2-[2-[4-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]but-1-en-2-yl]phenyl]-2-[2-methyl-1-[4-[2-[2-(methylamino)ethyl]phenyl]pent-4-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine
CID 129295180
2-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 107937029
2-(2-ethylphenyl)-N-(2-methoxyethyl)ethanamine
CID 64868119
N-(2-methoxyethyl)-N'-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)propane-1,3-diamine
CID 107126647
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094
3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296
2-(2,3-dichlorophenyl)-N-(2-methoxyethyl)ethanamine
CID 62800794
2-[3-(2-methoxyethylamino)propyl]aniline
CID 107274451
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-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of 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) is N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine is C=C(CCCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine?
The InChIKey is IALPWKQDTJDIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O2/c1-24(27-13-7-5-11-25(27)16-18-30-19-22-32-2)10-4-9-15-29-28-14-8-6-12-26(28)17-20-31(29)21-23-33-3/h5-8,11-14,30H,1,4,9-10,15-23H2,2-3H3/q+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine?
N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine has a molecular weight of 449.66 g/mol, XLogP of 4.74, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[2-[6-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]hex-1-en-2-yl]phenyl]ethanamine is sourced from PubChem (CID 129295172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).