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

C27H37N2O2+ — CID 129295169

IUPACN-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)14-16-28-17-20-30-2)12-13-27-26-11-7-5-9-24(26)15-18-29(27)19-21-31-3/h4-11,28H,1,12-21H2,2-3H3/q+1
InChIKeyRMVLKZAEVZOXFD-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.96
Rot. Bonds13

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

N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine (PubChem CID 129295169) has the molecular formula C27H37N2O2+ and a molecular weight of 421.61 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine
PubChem CID129295169
Molecular FormulaC27H37N2O2+
Molecular Weight421.61 g/mol
Exact Mass421.28
IUPAC NameN-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine
SMILESC=C(CCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)14-16-28-17-20-30-2)12-13-27-26-11-7-5-9-24(26)15-18-29(27)19-21-31-3/h4-11,28H,1,12-21H2,2-3H3/q+1
InChIKeyRMVLKZAEVZOXFD-UHFFFAOYSA-N
XLogP3.96
TPSA33.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of 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) is N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine is C=C(CCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine?
The InChIKey is RMVLKZAEVZOXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O2/c1-22(25-10-6-4-8-23(25)14-16-28-17-20-30-2)12-13-27-26-11-7-5-9-24(26)15-18-29(27)19-21-31-3/h4-11,28H,1,12-21H2,2-3H3/q+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine?
N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine has a molecular weight of 421.61 g/mol, XLogP of 3.96, 13 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-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]ethanamine is sourced from PubChem (CID 129295169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).