bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium

C58H92Br2N4O5+4 — CID 145339243

IUPACbromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium
SMILESCBr.CBr.CC.COCC[NH2+]CCc1ccccc1CCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O3.C26H37N2O2.C2H6.2CH3Br/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2;1-29-20-17-27-16-14-23-9-4-3-8-22(23)11-7-13-26-25-12-6-5-10-24(25)15-18-28(26)19-21-30-2;3*1-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3;3-6,8-10,12,27H,7,11,13-21H2,1-2H3;1-2H3;2*1H3/q2*+1;;;/p+2
InChIKeyVCLBUJSTUJQIFO-UHFFFAOYSA-P
MW1085.20 g/mol
LogP8.00
Rot. Bonds29

About bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium

bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium (PubChem CID 145339243) has the molecular formula C58H92Br2N4O5+4 and a molecular weight of 1085.20 g/mol. Its IUPAC name is bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium.

Molecular Properties

Compound Namebromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium
PubChem CID145339243
Molecular FormulaC58H92Br2N4O5+4
Molecular Weight1085.20 g/mol
Exact Mass1082.54
IUPAC Namebromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium
SMILESCBr.CBr.CC.COCC[NH2+]CCc1ccccc1CCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O3.C26H37N2O2.C2H6.2CH3Br/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2;1-29-20-17-27-16-14-23-9-4-3-8-22(23)11-7-13-26-25-12-6-5-10-24(25)15-18-28(26)19-21-30-2;3*1-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3;3-6,8-10,12,27H,7,11,13-21H2,1-2H3;1-2H3;2*1H3/q2*+1;;;/p+2
InChIKeyVCLBUJSTUJQIFO-UHFFFAOYSA-P
XLogP8.00
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.20
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium?
The IUPAC name of bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium (CID 145339243) is bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium.
What is the SMILES notation for bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium?
The canonical SMILES for bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium is CBr.CBr.CC.COCC[NH2+]CCc1ccccc1CCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCOCCC1=[N+](CCOC)CCc2ccccc21.
What is the InChIKey of bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium?
The InChIKey is VCLBUJSTUJQIFO-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H41N2O3.C26H37N2O2.C2H6.2CH3Br/c1-31-22-17-29-16-13-25-9-4-3-8-24(25)11-7-20-33-21-15-28-27-12-6-5-10-26(27)14-18-30(28)19-23-32-2;1-29-20-17-27-16-14-23-9-4-3-8-22(23)11-7-13-26-25-12-6-5-10-24(25)15-18-28(26)19-21-30-2;3*1-2/h3-6,8-10,12,29H,7,11,13-23H2,1-2H3;3-6,8-10,12,27H,7,11,13-21H2,1-2H3;1-2H3;2*1H3/q2*+1;;;/p+2.
What are the key properties of bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium?
bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium has a molecular weight of 1085.20 g/mol, XLogP of 8.00, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethane;2-methoxyethyl-[2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]phenyl]ethyl]azanium is sourced from PubChem (CID 145339243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).