Geometry & MOs

Info

ID:

320062

PubChem CID:

126658119

Reduced:

O6N9C56H73 (1)

Stoich.:

A6B9C56D73 (1)

Weight, g/mol:

231.1987

ΔHf, kcal/mol:

-227.01

Dipole, Da:

10.35

IP(EA), eV:

 -7.69(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,5Z)-6-tert-butyl-5-methyl-N-prop-1-en-2-ylocta-3,5-dien-7-yn-3-amine

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@H]2CCC[C@H]2CC1C3=NC4=C(N3)C=C(C=C4)[C@H]5CC[C@@H](N5C6=CC=C(C=C6)C(C)(C)C)C7=CC8=C(C=C7)N=C(N8)[C@@H]9C[C@@H]1CCC[C@@H]1N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations