Geometry & MOs

Info

ID:	59649
PubChem CID:	24891504
Reduced:	ClOSN3C23H26 (1)
Stoich.:	ABCD3E23F26 (1)
Weight, g/mol:	428.14376
ΔH_f, kcal/mol:	-9.81
Dipole, Da:	4.54
IP(EA), eV:	-8.74(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NCCCC4)N=C3.Cl

DOS

IR

Vibrations