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Chemistry

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Also known as: (z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene, Schembl450674, Hms3264f05, Pharmakon1600-01503862, Nsc759874, Ccg-213220

Molecular Formula

C₂₄H₂₆N₂O₄

Molecular Weight

406.5 g/mol

InChI Key

KGCJWSUJYBJBBW-BTJKTKAUSA-N

1 2D Structure

Azatadine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

2.1.2 InChI

InChI=1S/C20H22N2.C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

2.1.3 InChI Key

KGCJWSUJYBJBBW-BTJKTKAUSA-N

2.1.4 Canonical SMILES

CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=C\C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (z)-but-2-enedioic Acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

2. Schembl450674

3. Hms3264f05

4. Pharmakon1600-01503862

5. Nsc759874

6. Ccg-213220

2.3 Create Date

2007-05-07

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆N₂O₄
Molecular Weight	406.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	406.18925731 g/mol
Monoisotopic Mass	406.18925731 g/mol
Topological Polar Surface Area	90.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	536
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2