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CHEMISTRY
Discover Molecule Insights

FINISHED DOSAGE FORMULATIONS

1 FDF Dossiers, 1 FDA Orange Book

1 FDF Dossiers
1 FDA Orange Book

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₁₈H₂₂N₄O₅S

Molecular Weight

406.5 g/mol

InChI Key

CZTXHDSUSYGDFU-SODSUQDMSA-N

1 2D Structure

Hydroxystilbamidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4E)-4-[2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide;2-hydroxyethanesulfonic acid

2.1.2 InChI

InChI=1S/C16H16N4O.C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;3-1-2-7(4,5)6/h1-9H,17-18H2,(H3,19,20);3H,1-2H2,(H,4,5,6)/b11-4+;

2.1.3 InChI Key

CZTXHDSUSYGDFU-SODSUQDMSA-N

2.1.4 Canonical SMILES

C1=CC(=C(N)N)C=CC1=CC=C2C=CC(=CC2=O)C(=N)N.C(CS(=O)(=O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(N)N)C=CC1=C/C=C/2\C=CC(=CC2=O)C(=N)N.C(CS(=O)(=O)O)O

2.2 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄O₅S
Molecular Weight	406.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	406.13109099 g/mol
Monoisotopic Mass	406.13109099 g/mol
Topological Polar Surface Area	202 A^2
Heavy Atom Count	28
Formal Charge	0
Complexity	808
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