Geometry & MOs

Info

ID:	173127
PubChem CID:	75601419
Reduced:	ClSO4N6C18H21 (1)
Stoich.:	ABC4D6E18F21 (1)
Weight, g/mol:	525.322952
ΔH_f, kcal/mol:	3.99
Dipole, Da:	3.04
IP(EA), eV:	-9.49(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrido[1,2-c]pyrimidin-9-ium-1,3-dione

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=CC=C1)N2CN=C(N(C2)CC3=CN=C(S3)Cl)N[N+](=O)[O-]

DOS

IR

Vibrations