Geometry & MOs

Info

ID:	144310
PubChem CID:	53347494
Reduced:	ClS2N4O4C27H36 (1)
Stoich.:	AB2C4D4E27F36 (1)
Weight, g/mol:	342.313395
ΔH_f, kcal/mol:	-113.66
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753584
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-[(4S,6S)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]ethanol

Drug info:

PubChemData

Smile

CCN(CC)CCN(C1=NC2=C(C=CC=C2S1)OCC)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4.[Cl-]

DOS

IR

Vibrations