Geometry & MOs

Info

ID:	170481
PubChem CID:	75239790
Reduced:	SN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	400.169488
ΔH_f, kcal/mol:	-87.03
Dipole, Da:	6.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.049484
Charge, e:	1

Chem-info

IUPAC name:

N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-quinazolin-1-ium-1-yl]-N-methylacetamide

Drug info:

PubChemData

Smile

CCC1CCCCN1C(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)CCC4=CC=CS4

DOS

IR

Vibrations