Geometry & MOs

Info

ID:	426271
PubChem CID:	135143071
Reduced:	ClS2N4O5C29H33 (1)
Stoich.:	AB2C4D5E29F33 (1)
Weight, g/mol:	258.159295
ΔH_f, kcal/mol:	-106.55
Dipole, Da:	11.42
IP(EA), eV:	-9.12(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-imino-2-(1,5,9-trimethyl-6H-imidazo[4,5-d]diazocin-2-yl)prop-1-en-1-amine

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)Cl

DOS

IR

Vibrations