2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium

C30H42N2O4+2 — CID 129285209

IUPAC2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C30H42N2O4/c1-33-21-17-31-15-11-25-7-3-5-9-27(25)29(31)13-19-35-23-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)18-22-34-2/h3-10H,11-24H2,1-2H3/q+2
InChIKeyQMHWHULLOJFSMG-UHFFFAOYSA-N
MW494.68 g/mol
LogP3.21
Rot. Bonds15

About 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium

2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129285209) has the molecular formula C30H42N2O4+2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129285209
Molecular FormulaC30H42N2O4+2
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C30H42N2O4/c1-33-21-17-31-15-11-25-7-3-5-9-27(25)29(31)13-19-35-23-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)18-22-34-2/h3-10H,11-24H2,1-2H3/q+2
InChIKeyQMHWHULLOJFSMG-UHFFFAOYSA-N
XLogP3.21
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129285209) is 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is QMHWHULLOJFSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-33-21-17-31-15-11-25-7-3-5-9-27(25)29(31)13-19-35-23-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)18-22-34-2/h3-10H,11-24H2,1-2H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 494.68 g/mol, XLogP of 3.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129285209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).