Geometry & MOs

Info

ID:

320169

PubChem CID:

126658521

Reduced:

S4N14O20C51H52 (2)

Stoich.:

A4B14C20D51E52 (2)

Weight, g/mol:

212.131349

ΔHf, kcal/mol:

-909.92

Dipole, Da:

14.58

IP(EA), eV:

 -9.15(-2.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-N-methyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]-6-prop-2-enylidenecyclohexa-2,4-dien-1-imine

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3OCCCO)N=NC4=C(C=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)OCCO)NC6=CC(=C(C=C6OCCCO)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)OCCO)C9=NC(=NC(=N9)NC1=CC(=C(C=C1OCCCO)N=NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)OCCO)NC1=CC(=C(C=C1OCCCO)N=NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)OCCO

DOS

IR

Vibrations