Geometry & MOs

Info

ID:	325602
PubChem CID:	126684145
Reduced:	N4O13C52H80 (1)
Stoich.:	A4B13C52D80 (1)
Weight, g/mol:	238.215747
ΔH_f, kcal/mol:	-491.67
Dipole, Da:	8.85
IP(EA), eV:	-8.6(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-1-[1-(2-methyloctyl)triazol-4-yl]methanamine

Drug info:

Smile

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2C(C([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C=C(N=N3)C4=CC=C(C=C4)C(C)(C)C)C)\C)CO[C@H]5C(CC(=C(C(O5)C)O)OC)OC

DOS

IR

Vibrations