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

C31H46N2O4+2 — CID 129295160

IUPAC2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCOCCOCCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1
InChIInChI=1S/C31H46N2O4/c1-33(19-23-35-3)18-13-27-9-5-7-11-29(27)31(33)15-21-37-25-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)17-22-34-2/h4-11,31H,12-25H2,1-3H3/q+2
InChIKeyIOMGLNUYKPIVPF-UHFFFAOYSA-N
MW510.72 g/mol
LogP3.89
Rot. Bonds15

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

2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295160) has the molecular formula C31H46N2O4+2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-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)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129295160
Molecular FormulaC31H46N2O4+2
Molecular Weight510.72 g/mol
Exact Mass510.34
IUPAC Name2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
SMILESCOCC[N+]1=C(CCOCCOCCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1
InChIInChI=1S/C31H46N2O4/c1-33(19-23-35-3)18-13-27-9-5-7-11-29(27)31(33)15-21-37-25-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)17-22-34-2/h4-11,31H,12-25H2,1-3H3/q+2
InChIKeyIOMGLNUYKPIVPF-UHFFFAOYSA-N
XLogP3.89
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 53.89
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-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)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129295160) is 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-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)-2-methyl-3,4-dihydro-1H-isoquinolin-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)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCOCCOCCC2c3ccccc3CC[N+]2(C)CCOC)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is IOMGLNUYKPIVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-33(19-23-35-3)18-13-27-9-5-7-11-29(27)31(33)15-21-37-25-24-36-20-14-30-28-10-6-4-8-26(28)12-16-32(30)17-22-34-2/h4-11,31H,12-25H2,1-3H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 510.72 g/mol, XLogP of 3.89, 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)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).