Geometry & MOs

Info

ID:	170498
PubChem CID:	75242143
Reduced:	ClO3N6C36H41 (1)
Stoich.:	AB3C6D36E41 (1)
Weight, g/mol:	577.366465
ΔH_f, kcal/mol:	-77.09
Dipole, Da:	8.22
IP(EA), eV:	-8.37(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[bis(2-chloroethyl)amino]-2-hexadecanoyloxycyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(=O)NCCN1C2=C(C=C1C3CCCN(C3)C(=O)CC(CC4=CC=C(C=C4)C5=CC=C(C=C5)N6CCNC6=O)N)C(=CC=C2)Cl

DOS

IR

Vibrations