Geometry & MOs

Info

ID:	168389
PubChem CID:	74960802
Reduced:	SP3N7O19C39H64 (1)
Stoich.:	AB3C7D19E39F64 (1)
Weight, g/mol:	328.24023
ΔH_f, kcal/mol:	-1024.5
Dipole, Da:	7.71
IP(EA), eV:	-9.51(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol

Drug info:

PubChemData

Smile

CCC=CCC1C(CCC1=O)CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O

DOS

IR

Vibrations