Geometry & MOs

Info

ID:	174537
PubChem CID:	75780240
Reduced:	ClOSN4C22H32 (1)
Stoich.:	ABCD4E22F32 (1)
Weight, g/mol:	453.172715
ΔH_f, kcal/mol:	-11.21
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.119089
Charge, e:	1

Chem-info

IUPAC name:

[2-[(2-butylsulfanyl-4-chloropyrimidine-5-carbonyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC[NH+](CC)C(CNC(=O)C1=CN=C(N=C1Cl)SCC)C2=CC=C(C=C2)C(C)C

DOS

IR

Vibrations