Geometry & MOs

Info

ID:	226037
PubChem CID:	87246660
Reduced:	N2P2O7C20H49 (1)
Stoich.:	A2B2C7D20E49 (1)
Weight, g/mol:	286.116486
ΔH_f, kcal/mol:	-467.23
Dipole, Da:	13.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761110
Charge, e:	0

Chem-info

IUPAC name:

2-[[bis(2-formyloxyethyl)amino]methyl]-4-cyanobutanoic acid

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CCCC.C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN

DOS

IR

Vibrations