1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butanedioate;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

2.1.2 InChI

InChI=1S/C16H25NO2.C4H6O4/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/p-2

2.1.3 InChI Key

ORUUBRMVQCKYHB-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)[O-])C(=O)[O-]

2.2 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₉NO₆-₂
Molecular Weight	379.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	379.19948764 g/mol
Monoisotopic Mass	379.19948764 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	27
Formal Charge	-2
Complexity	348
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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