Debromohymenialdisine

CAS	75593-17-8
Structure
Description	Debromohymenialdisine is a pyrrole alkaloid.
Synonyms	(Z)-2-Debromohymenialdisine
IUPAC Name	(4Z)-4-(2-Amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
Molecular Weight	245.24
Molecular Formula	C11H11N5O2
Canonical SMILES	C1CNC(=O)C2=C(C1=C3C(=O)NC(=N3)N)C=CN2
InChI	InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChI Key	JYRJOQGKGMHTOO-VURMDHGXSA-N
Melting Point	>250 °C
Purity	95%+
Density	1.82g/cm³
Appearance	Yellow Solid
Complexity	482
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	245.09127461
Heavy Atom Count	18
Isomeric SMILES	C\1CNC(=O)C2=C(/C1=C\3/C(=O)NC(=N3)N)C=CN2
Monoisotopic Mass	245.09127461
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	112 Ų