Geometry & MOs

Info

ID:

320580

PubChem CID:

126661922

Reduced:

O4S4N14H60C63 (1)

Stoich.:

A4B4C14D60E63 (1)

Weight, g/mol:

260.13472

ΔHf, kcal/mol:

155.73

Dipole, Da:

4.99

IP(EA), eV:

 -8.07(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-2-[1-[4-methyl-5-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]ethylideneamino]but-2-enethial

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C2=NC(=CS2)C(=O)NC3=CC=CC=C3N4CCNC(C4)C5=CC(=CC6=C5OCC6)C7=NC(=CS7)C(=O)NC8=C(C=CN=C8)N9CCNCC9)C1CN(CCN1)C1=CC=CC=C1NC(=O)C1=CSC(=N1)C1=CC2=C(C=C1)N(C=C2)C

DOS

IR

Vibrations