1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

but-2-enedioic acid;(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine

2.1.2 InChI

InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t14-;/m1./s1

2.1.3 InChI Key

IFLZPECPTYCEBR-PFEQFJNWSA-N

2.1.4 Canonical SMILES

CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.C(=CC(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos030242697

2. D95401

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈N₂O₅S
Molecular Weight	444.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	444.17189317 g/mol
Monoisotopic Mass	444.17189317 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2

CTK8G0559

CTK8G0559

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