Geometry & MOs

Info

ID:	146666
PubChem CID:	53727798
Reduced:	O2N8C39H73 (1)
Stoich.:	A2B8C39D73 (1)
Weight, g/mol:	182.167065
ΔH_f, kcal/mol:	-158.71
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758797
Charge, e:	0

Chem-info

IUPAC name:

1-hex-2-ynoxyhexane

Drug info:

PubChemData

Smile

CC1(CC(CC(N1)(C)C)N(C2CC(NC(C2)(C)C)(C)C)C(=C(C(=O)N(C3CC(NC(C3)(C)C)(C)C)C4CC(NC(C4)(C)C)(C)C)[N+]#N)O)C

DOS

IR

Vibrations