Geometry & MOs

Info

ID:	142037
PubChem CID:	52970860
Reduced:	SN4O4C23H31 (1)
Stoich.:	AB4C4D23E31 (1)
Weight, g/mol:	429.196037
ΔH_f, kcal/mol:	-152.71
Dipole, Da:	7.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913140
Charge, e:	1

Chem-info

IUPAC name:

N-(4-acetylphenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-4-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations