CID 6093393

Base Information

• Chemical Name: CID 6093393
• CAS No.: 96946-55-3
• DSSTox Substance ID: DTXSID80421936
• Wikidata: Q82233673
• Mol file: 96946-55-3.mol

Synonyms:96946-55-3;ISO046;DTXSID80421936;5-[3-[(1S,2S)-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

Chemical Property of CID 6093393

Chemical Property:

• XLogP3: 7.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 26
• Exact Mass: 928.50852574
• Heavy Atom Count: 67
• Complexity: 1390

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
• Isomeric SMILES: C[N@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(CCC5=CC(=C(C=C5[C@@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C