Geometry & MOs

Info

ID:	144176
PubChem CID:	53327418
Reduced:	O2N3C36H52 (1)
Stoich.:	A2B3C36D52 (1)
Weight, g/mol:	586.437253
ΔH_f, kcal/mol:	-53.19
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806063
Charge, e:	1

Chem-info

IUPAC name:

[2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate

Drug info:

PubChemData

Smile

CCCC/C=C/CCCCCCCC(=O)OC[N+]1(CCC2=C(C1)C3=C(N2CCC4=CN=C(C=C4)C)C=CC(=C3)C)C

DOS

IR

Vibrations