Geometry & MOs

Info

ID:	185411
PubChem CID:	77297633
Reduced:	ClN4C23H30 (1)
Stoich.:	AB4C23D30 (1)
Weight, g/mol:	358.249452
ΔH_f, kcal/mol:	70.14
Dipole, Da:	6.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810243
Charge, e:	1

Chem-info

IUPAC name:

methyl 7-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C2CCNC2)C3=CC4=C(CN(CC4)C5=NC=C(C=C5)Cl)C=C3

DOS

IR

Vibrations