Geometry & MOs

Info

ID:	431033
PubChem CID:	135171103
Reduced:	O2N7C26H29 (1)
Stoich.:	A2B7C26D29 (1)
Weight, g/mol:	459.263425
ΔH_f, kcal/mol:	98.71
Dipole, Da:	4.41
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-amino-2-(methylideneamino)anilino]-N-ethyl-N-[5-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexen-1-yl]acetamide

Drug info:

PubChemData

Smile

CCN([C@H]1CCC[C@H](C1)NCC2=CC(=CC=C2)OCC#C)C(=O)C3=NC4=C(N3)C=C(C=C4)N=[N+]=[N-]

DOS

IR

Vibrations