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 dibromide

C30H42Br2N2O4 — CID 129285208

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 dibromide
SMILESCOCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-]
InChIInChI=1S/C30H42N2O4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyOLPXXEZLFXHANU-UHFFFAOYSA-L
MW654.48 g/mol
LogP-2.78
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 dibromide

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 dibromide (PubChem CID 129285208) has the molecular formula C30H42Br2N2O4 and a molecular weight of 654.48 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 dibromide.

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 dibromide
PubChem CID129285208
Molecular FormulaC30H42Br2N2O4
Molecular Weight654.48 g/mol
Exact Mass652.15
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 dibromide
SMILESCOCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-]
InChIInChI=1S/C30H42N2O4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyOLPXXEZLFXHANU-UHFFFAOYSA-L
XLogP-2.78
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.48
LogP ≤ 5-2.78
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 dibromide?
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 dibromide (CID 129285208) 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 dibromide.
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 dibromide?
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 dibromide is COCC[N+]1=C(CCOCCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-].
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 dibromide?
The InChIKey is OLPXXEZLFXHANU-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N2O4.2BrH/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;2*1H/q+2;;/p-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 dibromide?
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 dibromide has a molecular weight of 654.48 g/mol, XLogP of -2.78, 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 dibromide is sourced from PubChem (CID 129285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).