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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Custom Manufacturing  /  steroidal alkaloid
T6810888 structure
T6810888 structure

T6810888

Iupac Name:2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;hydrochloride
CAS No.:960383-96-4
Molecular Weight:374.84
1. Names and Identifiers
1.1 Name
T6810888
1.2 Synonyms

1-(5-chlorothiophene-2-carbonyl)-n-(3-methylbutyl)piperidine-4-carboxamide MCULE-9258182049 MOLPORT-009-565-635 Z749284318 ZINC57063622

1.3 CAS No.
960383-96-4
1.4 CID
21115138
1.5 Molecular Formula
C6H8Br2N2O (isomer)
1.6 Inchi
InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H/p+1
1.7 InChkey
JKMUUZMCSNHBAX-UHFFFAOYSA-O
1.8 Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl
1.9 Isomers Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl
2. Properties
3.1 Precise Quality
373.10800
3.1 PSA
51.80000
3.1 logP
3.88380
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:374.84g/mol
  • Molecular Formula:C6H8Br2N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:374.1159108
  • Monoisotopic Mass:374.1159108
  • Complexity:461
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:51.8
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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