Geometry & MOs

Info

ID:	230821
PubChem CID:	87572074
Reduced:	ClNO2C7H7 (1)
Stoich.:	ABC2D7E7 (1)
Weight, g/mol:	1259.197009
ΔH_f, kcal/mol:	-20.38
Dipole, Da:	2.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973823
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[[(Z)-2-[2-[3-[[(Z)-octadec-9-enoyl]amino]propylamino]ethyl]-3-oxoicos-11-enyl]amino]propyl]-5-oxo-4-[(Z)-tetradec-5-enyl]docos-13-enamide

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CC(=O)OCl

DOS

IR

Vibrations