Geometry & MOs

Info

ID:	142039
PubChem CID:	52970862
Reduced:	SO2N4C21H29 (1)
Stoich.:	AB2C4D21E29 (1)
Weight, g/mol:	431.211687
ΔH_f, kcal/mol:	-68.2
Dipole, Da:	6.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.905000
Charge, e:	1

Chem-info

IUPAC name:

2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)CSC2=C3CCCC3=[N+](C(=O)N2)CCCN(C)C

DOS

IR

Vibrations