N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine

C57H78N4O4+2 — CID 129295186

About N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine

N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine (PubChem CID 129295186) has the molecular formula C57H78N4O4+2 and a molecular weight of 883.27 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine
• PubChem CID: 129295186
• Molecular Formula: C57H78N4O4+2
• Molecular Weight: 883.27 g/mol
• Exact Mass: 882.60
• IUPAC Name: N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine
• SMILES: C=C(CCCCC1=[N+](CCOC)CC(C(CNCCOC)c2ccccc2C(=C)CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc21)c1ccccc1CCNCCOC
• InChI: InChI=1S/C57H78N4O4/c1-44(48-22-10-8-20-46(48)30-32-58-33-38-62-3)18-7-16-28-57-53-27-15-14-26-52(53)55(43-61(57)37-41-65-6)54(42-59-34-39-63-4)51-25-13-12-23-49(51)45(2)19-17-29-56-50-24-11-9-21-47(50)31-35-60(56)36-40-64-5/h8-15,20-27,54-55,58-59H,1-2,7,16-19,28-43H2,3-6H3/q+2
• InChIKey: ZCZXNENIDVOMQO-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 67.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.27
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

The IUPAC name of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine (CID 129295186) is N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine.

What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

The canonical SMILES for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine is C=C(CCCCC1=[N+](CCOC)CC(C(CNCCOC)c2ccccc2C(=C)CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc21)c1ccccc1CCNCCOC.

What is the InChIKey of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

The InChIKey is ZCZXNENIDVOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N4O4/c1-44(48-22-10-8-20-46(48)30-32-58-33-38-62-3)18-7-16-28-57-53-27-15-14-26-52(53)55(43-61(57)37-41-65-6)54(42-59-34-39-63-4)51-25-13-12-23-49(51)45(2)19-17-29-56-50-24-11-9-21-47(50)31-35-60(56)36-40-64-5/h8-15,20-27,54-55,58-59H,1-2,7,16-19,28-43H2,3-6H3/q+2.

What are the key properties of N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine?

N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine has a molecular weight of 883.27 g/mol, XLogP of 9.19, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pent-1-en-2-yl]phenyl]-2-[2-(2-methoxyethyl)-1-[5-[2-[2-(2-methoxyethylamino)ethyl]phenyl]hex-5-enyl]-3,4-dihydroisoquinolin-2-ium-4-yl]ethanamine is sourced from PubChem (CID 129295186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).