Geometry & MOs

Info

ID:	144177
PubChem CID:	53327419
Reduced:	O2N3C38H56 (1)
Stoich.:	A2B3C38D56 (1)
Weight, g/mol:	421.225308
ΔH_f, kcal/mol:	-58.09
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856560
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]adamantan-1-amine

Drug info:

PubChemData

Smile

CCCCCC/C=C/CCCCCCCC(=O)OC[N+]1(CCC2=C(C1)C3=C(N2CCC4=CN=C(C=C4)C)C=CC(=C3)C)C

DOS

IR

Vibrations