Geometry & MOs

Info

ID:	440203
PubChem CID:	135230113
Reduced:	N4O18C59H86 (1)
Stoich.:	A4B18C59D86 (1)
Weight, g/mol:	214.15037
ΔH_f, kcal/mol:	-706.89
Dipole, Da:	3.79
IP(EA), eV:	-8.44(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[(Z)-butylideneamino]-4-methyl-N-methylsulfanylpent-2-en-3-amine

Drug info:

PubChemData

Smile

CC1=CN(C(C1)C=C)C(=O)C2=CC(=C(C=C2C)OCCCCCOC3=C(C=C(C(=C3)C)C(=O)C)OC)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O

DOS

IR

Vibrations