Geometry & MOs

Info

ID:	231006
PubChem CID:	87572437
Reduced:	ON5C27H34 (1)
Stoich.:	AB5C27D34 (1)
Weight, g/mol:	388.330108
ΔH_f, kcal/mol:	67.94
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754516
Charge, e:	0

Chem-info

IUPAC name:

dodecyl 2-(dimethylamino)acetate;2-(trimethylazaniumyl)acetate

Drug info:

PubChemData

Smile

C1CC(C1)N2CCN(CC2)C(=O)C[N+]3(CCNCC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

DOS

IR

Vibrations