CAS 18446-73-6 | Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)- | CAS Number 18446-73-6

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18446-73-6 | Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-

CAS No: 18446-73-6 Catalog No: AG007S5A MDL No:

Product Description

Catalog Number:

AG007S5A

Chemical Name:

Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-

CAS Number:

18446-73-6

Molecular Formula:

C20H26NO4+

Molecular Weight:

344.4247

IUPAC Name:

(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

InChI:

InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1

InChI Key:

ABSDACFLIMOXJY-INIZCTEOSA-O

SMILES:

COc1ccc(cc1O)C[C@H]1c2cc(O)c(cc2CC[N+]1(C)C)OC

Properties

Complexity:

443

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

344.186g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

344.431g/mol

Monoisotopic Mass:

344.186g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

58.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
[Study on chemical constituents from branches and leaves of Polyalthia nemoralis].	Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20110401
Antifeedant constituents from Fagara macrophylla.	Fitoterapia 20010601