Geometry & MOs

Info

ID:

296810

PubChem CID:

117594307

Reduced:

Na2P2O23C72H118 (1)

Stoich.:

A2B2C23D72E118 (1)

Weight, g/mol:

714.253036

ΔHf, kcal/mol:

-1209.46

Dipole, Da:

12.91

IP(EA), eV:

 -5.61(-3.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCC.C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O.[Na+].[Na+]

DOS

IR

Vibrations