Geometry & MOs

Info

ID:	217778
PubChem CID:	85088375
Reduced:	N4O4C21H25 (1)
Stoich.:	A4B4C21D25 (1)
Weight, g/mol:	398.20043
ΔH_f, kcal/mol:	-92.02
Dipole, Da:	6.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757548
Charge, e:	0

Chem-info

IUPAC name:

(2-acetamido-3-hexylsulfanylpropyl) 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

CC(C(=O)OC)N1C2CCC1=C3C(=[N+]2CC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

DOS

IR

Vibrations