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

C56H76N4O5+2 — CID 129295229

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

N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine (PubChem CID 129295229) has the molecular formula C56H76N4O5+2 and a molecular weight of 885.25 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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine
• PubChem CID: 129295229
• Molecular Formula: C56H76N4O5+2
• Molecular Weight: 885.25 g/mol
• Exact Mass: 884.58
• IUPAC Name: N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine
• SMILES: C=C(CCOCCC1=[N+](CCOC)CC(C(CNCCOC)c2ccccc2C(=C)CCC2=[N+](CCOC)CCc3ccccc32)c2ccccc21)c1ccccc1CCNCCOC
• InChI: InChI=1S/C56H76N4O5/c1-43(23-24-55-49-19-10-8-16-46(49)26-32-59(55)33-39-63-5)48-18-11-12-20-50(48)53(41-58-31-38-62-4)54-42-60(34-40-64-6)56(52-22-14-13-21-51(52)54)28-36-65-35-27-44(2)47-17-9-7-15-45(47)25-29-57-30-37-61-3/h7-22,53-54,57-58H,1-2,23-42H2,3-6H3/q+2
• InChIKey: HQTPSSLYOAFKBB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 76.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.25
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine (CID 129295229) is N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine is C=C(CCOCCC1=[N+](CCOC)CC(C(CNCCOC)c2ccccc2C(=C)CCC2=[N+](CCOC)CCc3ccccc32)c2ccccc21)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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

The InChIKey is HQTPSSLYOAFKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N4O5/c1-43(23-24-55-49-19-10-8-16-46(49)26-32-59(55)33-39-63-5)48-18-11-12-20-50(48)53(41-58-31-38-62-4)54-42-60(34-40-64-6)56(52-22-14-13-21-51(52)54)28-36-65-35-27-44(2)47-17-9-7-15-45(47)25-29-57-30-37-61-3/h7-22,53-54,57-58H,1-2,23-42H2,3-6H3/q+2.

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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

N-(2-methoxyethyl)-2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]but-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine has a molecular weight of 885.25 g/mol, XLogP of 8.04, 30 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-[2-(2-methoxyethyl)-1-[2-[3-[2-[2-(2-methoxyethylamino)ethyl]phenyl]but-3-enoxy]ethyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine is sourced from PubChem (CID 129295229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).