Geometry & MOs

Info

ID:	142038
PubChem CID:	52970861
Reduced:	SO3N4C22H29 (1)
Stoich.:	AB3C4D22E29 (1)
Weight, g/mol:	401.201122
ΔH_f, kcal/mol:	-100.29
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.899850
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations