bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium

C58H91BrN4O4+4 — CID 145339232

IUPACbromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium
SMILESCBr.CC.COCC[NH2+]CCc1ccccc1CCCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O2.C27H39N2O2.C2H6.CH3Br/c1-31-22-19-29-18-16-25-12-7-6-11-24(25)10-4-3-5-15-28-27-14-9-8-13-26(27)17-20-30(28)21-23-32-2;1-30-21-18-28-17-15-24-11-4-3-9-23(24)10-6-8-14-27-26-13-7-5-12-25(26)16-19-29(27)20-22-31-2;2*1-2/h6-9,11-14,29H,3-5,10,15-23H2,1-2H3;3-5,7,9,11-13,28H,6,8,10,14-22H2,1-2H3;1-2H3;1H3/q2*+1;;/p+2
InChIKeyGUSVZGHPQMNZHB-UHFFFAOYSA-P
MW988.29 g/mol
LogP8.14
Rot. Bonds29

About bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium

bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium (PubChem CID 145339232) has the molecular formula C58H91BrN4O4+4 and a molecular weight of 988.29 g/mol. Its IUPAC name is bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium.

Molecular Properties

Compound Namebromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium
PubChem CID145339232
Molecular FormulaC58H91BrN4O4+4
Molecular Weight988.29 g/mol
Exact Mass986.62
IUPAC Namebromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium
SMILESCBr.CC.COCC[NH2+]CCc1ccccc1CCCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCCCC1=[N+](CCOC)CCc2ccccc21
InChIInChI=1S/C28H41N2O2.C27H39N2O2.C2H6.CH3Br/c1-31-22-19-29-18-16-25-12-7-6-11-24(25)10-4-3-5-15-28-27-14-9-8-13-26(27)17-20-30(28)21-23-32-2;1-30-21-18-28-17-15-24-11-4-3-9-23(24)10-6-8-14-27-26-13-7-5-12-25(26)16-19-29(27)20-22-31-2;2*1-2/h6-9,11-14,29H,3-5,10,15-23H2,1-2H3;3-5,7,9,11-13,28H,6,8,10,14-22H2,1-2H3;1-2H3;1H3/q2*+1;;/p+2
InChIKeyGUSVZGHPQMNZHB-UHFFFAOYSA-P
XLogP8.14
TPSA76.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.29
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium?
The IUPAC name of bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium (CID 145339232) is bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium.
What is the SMILES notation for bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium?
The canonical SMILES for bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium is CBr.CC.COCC[NH2+]CCc1ccccc1CCCCC1=[N+](CCOC)CCc2ccccc21.COCC[NH2+]CCc1ccccc1CCCCCC1=[N+](CCOC)CCc2ccccc21.
What is the InChIKey of bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium?
The InChIKey is GUSVZGHPQMNZHB-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H41N2O2.C27H39N2O2.C2H6.CH3Br/c1-31-22-19-29-18-16-25-12-7-6-11-24(25)10-4-3-5-15-28-27-14-9-8-13-26(27)17-20-30(28)21-23-32-2;1-30-21-18-28-17-15-24-11-4-3-9-23(24)10-6-8-14-27-26-13-7-5-12-25(26)16-19-29(27)20-22-31-2;2*1-2/h6-9,11-14,29H,3-5,10,15-23H2,1-2H3;3-5,7,9,11-13,28H,6,8,10,14-22H2,1-2H3;1-2H3;1H3/q2*+1;;/p+2.
What are the key properties of bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium?
bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium has a molecular weight of 988.29 g/mol, XLogP of 8.14, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethane;2-methoxyethyl-[2-[2-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]phenyl]ethyl]azanium;2-methoxyethyl-[2-[2-[5-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]pentyl]phenyl]ethyl]azanium is sourced from PubChem (CID 145339232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).