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2D Structure
Also known as:
Molecular Formula
C18H22N4O5S
Molecular Weight
406.5  g/mol
InChI Key
CZTXHDSUSYGDFU-SODSUQDMSA-N

1 2D Structure

2D Structure

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 Weight 406.5 g/mol
Molecular Formula C18H22N4O5S
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass406.13109099 g/mol
Monoisotopic Mass406.13109099 g/mol
Topological Polar Surface Area202 A^2
Heavy Atom Count28
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2