1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,9S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride

2.1.2 InChI

InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H/t14?,18-,19-;/m0./s1

2.1.3 InChI Key

OQGYMIIFOSJQSF-VPSGEPSNSA-N

2.1.4 Canonical SMILES

CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.Cl

2.1.5 Isomeric SMILES

CC1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.Cl

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈ClNO
Molecular Weight	321.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	321.1859422 g/mol
Monoisotopic Mass	321.1859422 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Pentazocine Hydrochloride [Usan]