2-hydroxyethanesulphonic acid, compound with 4-[2-(4-amidinophenyl)vinyl]-3-hydroxybenzenecarboxamidine (2:1) 533-22-2

Details:

Identification and Related Records
【Name】
2-hydroxyethanesulphonic acid, compound with 4-[2-(4-amidinophenyl)vinyl]-3-hydroxybenzenecarboxamidine (2:1)
【Iupac name】
(4E)-4-[2-[4-(diaminomethylidene)cyclohexa-2,
5-dien-1-ylidene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide;
2-hydroxyethanesulfonic acid
【CAS Registry number】
533-22-2
【Synonyms】
Hydroxystilbamidine Isethionate
2-hydroxyethanesulfonic acid - 4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide (1:1)
2-hydroxyethanesulfonic acid - (4E)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide (2:1)
2-hydroxyethanesulfonic acid - 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide (2:1)
【EINECS(EC#)】
208-557-3
【Molecular Formula】
C20H28N4O9S2 (Products with the same molecular formula)
【Molecular Weight】
532.5877
【Inchi】
InChI=1/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b4-1+;;
【Canonical SMILES】
C1=CC(=C(N)N)C=CC1=CC=C2C=CC(=CC2=O)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
【Isomers 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.C(CS(=O)(=
O)O)O
【MOL File】
533-22-2.mol
Chemical and Physical Properties
【Boiling Point】
881°C at 760 mmHg
【Flash Point】
486.6°C
【Computed Properties】
Molecular Weight:532.58772 [g/mol]
Molecular Formula:C20H28N4O9S2
H-Bond Donor:8
H-Bond Acceptor:12
Rotatable Bond Count:6
Tautomer Count:5
Exact Mass:532.12977
MonoIsotopic Mass:532.12977
Topological Polar Surface Area:285
Heavy Atom Count:35
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:3