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88969-67-9 | Isoquinoline, decahydro-4a-(3-methoxyphenyl)-2-pentyl-, trans-
CAS No: 88969-67-9 Catalog No: AG0045C7 MDL No:
Product Description
Catalog Number:
AG0045C7
Chemical Name:
Isoquinoline, decahydro-4a-(3-methoxyphenyl)-2-pentyl-, trans-
CAS Number:
88969-67-9
Molecular Formula:
C21H33NO
Molecular Weight:
315.4928
IUPAC Name:
4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
InChI:
InChI=1S/C21H33NO/c1-3-4-7-14-22-15-13-21(12-6-5-9-19(21)17-22)18-10-8-11-20(16-18)23-2/h8,10-11,16,19H,3-7,9,12-15,17H2,1-2H3
InChI Key:
AECPSKLSKFFWKA-UHFFFAOYSA-N
SMILES:
CCCCCN1CC[C@]2([C@H](C1)CCCC2)c1cccc(c1)OC
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.256g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.501g/mol
Monoisotopic Mass:
315.256g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
12.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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