2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide

C27H36Br2N2O2 — CID 137365500

IUPAC2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide
SMILESCOCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-]
InChIInChI=1S/C27H36N2O2.2BrH/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2;;/h3-6,8-11H,7,12-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQZZEQHCVLTOGL-UHFFFAOYSA-L
MW580.41 g/mol
LogP-2.43
Rot. Bonds10

About 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide

2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide (PubChem CID 137365500) has the molecular formula C27H36Br2N2O2 and a molecular weight of 580.41 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide
PubChem CID137365500
Molecular FormulaC27H36Br2N2O2
Molecular Weight580.41 g/mol
Exact Mass578.11
IUPAC Name2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide
SMILESCOCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-]
InChIInChI=1S/C27H36N2O2.2BrH/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2;;/h3-6,8-11H,7,12-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQZZEQHCVLTOGL-UHFFFAOYSA-L
XLogP-2.43
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.41
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The IUPAC name of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide (CID 137365500) is 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The canonical SMILES for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide is COCC[N+]1=C(CCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-].
What is the InChIKey of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The InChIKey is RQZZEQHCVLTOGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H36N2O2.2BrH/c1-30-20-18-28-16-14-22-8-3-5-10-24(22)26(28)12-7-13-27-25-11-6-4-9-23(25)15-17-29(27)19-21-31-2;;/h3-6,8-11H,7,12-21H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide?
2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide has a molecular weight of 580.41 g/mol, XLogP of -2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium dibromide is sourced from PubChem (CID 137365500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).