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

C49H62N4O+2 — CID 129295180

IUPACN-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
SMILESC=C(CCCC1=[N+](C)CC(C(CNC)c2ccccc2C(=C)CCOCCC2=[N+](C)CCc3ccccc32)c2ccccc21)c1ccccc1CCNC
InChIInChI=1S/C49H62N4O/c1-36(40-19-9-7-17-38(40)26-30-50-3)16-15-25-48-45-24-14-13-23-44(45)47(35-53(48)6)46(34-51-4)43-22-12-11-20-41(43)37(2)28-32-54-33-29-49-42-21-10-8-18-39(42)27-31-52(49)5/h7-14,17-24,46-47,50-51H,1-2,15-16,25-35H2,3-6H3/q+2
InChIKeyUDAAGWAXPGZKGI-UHFFFAOYSA-N
MW723.06 g/mol
LogP8.36
Rot. Bonds19

About 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

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 (PubChem CID 129295180) has the molecular formula C49H62N4O+2 and a molecular weight of 723.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID129295180
Molecular FormulaC49H62N4O+2
Molecular Weight723.06 g/mol
Exact Mass722.49
IUPAC NameN-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
SMILESC=C(CCCC1=[N+](C)CC(C(CNC)c2ccccc2C(=C)CCOCCC2=[N+](C)CCc3ccccc32)c2ccccc21)c1ccccc1CCNC
InChIInChI=1S/C49H62N4O/c1-36(40-19-9-7-17-38(40)26-30-50-3)16-15-25-48-45-24-14-13-23-44(45)47(35-53(48)6)46(34-51-4)43-22-12-11-20-41(43)37(2)28-32-54-33-29-49-42-21-10-8-18-39(42)27-31-52(49)5/h7-14,17-24,46-47,50-51H,1-2,15-16,25-35H2,3-6H3/q+2
InChIKeyUDAAGWAXPGZKGI-UHFFFAOYSA-N
XLogP8.36
TPSA39.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 58.36
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCCC1=[N+](C)CC(C(CNC)c2ccccc2C(=C)CCOCCC2=[N+](C)CCc3ccccc32)c2ccccc21)c1ccccc1CCNC.
What is the InChIKey of 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?
The InChIKey is UDAAGWAXPGZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N4O/c1-36(40-19-9-7-17-38(40)26-30-50-3)16-15-25-48-45-24-14-13-23-44(45)47(35-53(48)6)46(34-51-4)43-22-12-11-20-41(43)37(2)28-32-54-33-29-49-42-21-10-8-18-39(42)27-31-52(49)5/h7-14,17-24,46-47,50-51H,1-2,15-16,25-35H2,3-6H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 723.06 g/mol, XLogP of 8.36, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129295180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).