Geometry & MOs

Info

ID:	44925
PubChem CID:	10506550
Reduced:	S2N5O6C23H31 (1)
Stoich.:	A2B5C6D23E31 (1)
Weight, g/mol:	537.37944
ΔH_f, kcal/mol:	-227.0
Dipole, Da:	6.43
IP(EA), eV:	-8.67(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(hexadecoxymethyl)-1,3-dioxan-5-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H]2CCCN2C3=CC=CC(=N3)N4CCC[C@@H]4C(=O)N1)C(=O)OC

DOS

IR

Vibrations