Geometry & MOs

Info

ID:	132446
PubChem CID:	51362926
Reduced:	SN2O3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	313.136117
ΔH_f, kcal/mol:	-56.69
Dipole, Da:	23.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023284
Charge, e:	0

Chem-info

IUPAC name:

7,13-dimethyl-N-prop-2-enyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-amine

Drug info:

PubChemData

Smile

C1CC[NH+]2CCCC(C2C1)COC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CS4

DOS

IR

Vibrations