Geometry & MOs

Info

ID:	44328
PubChem CID:	10502777
Reduced:	O3C28H46 (1)
Stoich.:	A3B28C46 (1)
Weight, g/mol:	430.355929
ΔH_f, kcal/mol:	-188.38
Dipole, Da:	4.67
IP(EA), eV:	-8.57(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S)-9-dodecyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

Drug info:

PubChemData

Smile

C[C@H]1[C@H](C/C(=C/C=C/2\CCC[C@]3(C2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O

DOS

IR

Vibrations