Geometry & MOs

Info

ID:	36613
PubChem CID:	8009843
Reduced:	SO3N5C16H23 (1)
Stoich.:	AB3C5D16E23 (1)
Weight, g/mol:	361.202836
ΔH_f, kcal/mol:	-104.73
Dipole, Da:	9.3
IP(EA), eV:	-9.6(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)NC3=NN=C(S3)C

DOS

IR

Vibrations