Geometry & MOs

Info

ID:	432293
PubChem CID:	135172426
Reduced:	SO8N11C65H79 (1)
Stoich.:	AB8C11D65E79 (1)
Weight, g/mol:	214.240899
ΔH_f, kcal/mol:	-145.34
Dipole, Da:	6.17
IP(EA), eV:	-8.59(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-N-butyl-2-N-methyloctane-2,3-diamine

Drug info:

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCN6CCN(CC6)CCN7CCN(CC7)CCOC8=C9COC/C=C/COCC1=CC(=CC=C1)C1=NC(=NC=C1)NC(=C9)C=C8

DOS

IR

Vibrations