Geometry & MOs

Info

ID:	435017
PubChem CID:	135177598
Reduced:	N2S2C13H20 (1)
Stoich.:	A2B2C13D20 (1)
Weight, g/mol:	608.16819
ΔH_f, kcal/mol:	13.29
Dipole, Da:	2.34
IP(EA), eV:	-8.52(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(2E,4E)-5-iodo-2-methylhepta-2,4-dienyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)CN2CCN(CC2)SS

DOS

IR

Vibrations