Geometry & MOs

Info

ID:	224520
PubChem CID:	85344400
Reduced:	SeBr2Cl2I2S2O29C93H108 (1)
Stoich.:	AB2C2D2E2F29G93H108 (1)
Weight, g/mol:	111.104799
ΔH_f, kcal/mol:	-1146.65
Dipole, Da:	9.41
IP(EA), eV:	-8.51(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-propan-2-ylbut-2-en-1-imine

Drug info:

Smile

CC1C(C(C(C(O1)OC2C(C(OC(C2[Se]C3=CC=CC=C3)OC4=CC(=C5C(=C4)C=C6CC(C(C(=O)C6=C5O)OC7C(C(C(C(O7)CBr)OC(=O)CCl)OC8C(C(C(C(O8)CBr)OC(=O)CCl)OC9C(C(C(C(O9)C)OC(=O)C(C)C)(C)O)I)SC1=CC=CC=C1)SC1=CC=CC=C1)C(C(=O)C1C(OC2(O1)CCCC2)C)OC)OCOCC1=CC=CC=C1)C)OC(=O)C)I)O)OC

DOS

IR

Vibrations