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

C31H45N2O4+ — CID 129295156

IUPACN-(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
SMILESC=C(CCOCCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C31H45N2O4/c1-26(29-10-6-4-8-27(29)12-16-32-17-22-34-2)14-20-36-24-25-37-21-15-31-30-11-7-5-9-28(30)13-18-33(31)19-23-35-3/h4-11,32H,1,12-25H2,2-3H3/q+1
InChIKeyPXDLIJKAOHRYEU-UHFFFAOYSA-N
MW509.71 g/mol
LogP4.00
Rot. Bonds19

About 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

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 (PubChem CID 129295156) has the molecular formula C31H45N2O4+ and a molecular weight of 509.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID129295156
Molecular FormulaC31H45N2O4+
Molecular Weight509.71 g/mol
Exact Mass509.34
IUPAC NameN-(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
SMILESC=C(CCOCCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC
InChIInChI=1S/C31H45N2O4/c1-26(29-10-6-4-8-27(29)12-16-32-17-22-34-2)14-20-36-24-25-37-21-15-31-30-11-7-5-9-28(30)13-18-33(31)19-23-35-3/h4-11,32H,1,12-25H2,2-3H3/q+1
InChIKeyPXDLIJKAOHRYEU-UHFFFAOYSA-N
XLogP4.00
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]but-1-en-2-yl]phenyl]ethanamine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCOCCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CCNCCOC.
What is the InChIKey of 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?
The InChIKey is PXDLIJKAOHRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N2O4/c1-26(29-10-6-4-8-27(29)12-16-32-17-22-34-2)14-20-36-24-25-37-21-15-31-30-11-7-5-9-28(30)13-18-33(31)19-23-35-3/h4-11,32H,1,12-25H2,2-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 509.71 g/mol, XLogP of 4.00, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129295156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).