Geometry & MOs

Info

ID:	377510
PubChem CID:	134223567
Reduced:	NSC16H27 (1)
Stoich.:	ABC16D27 (1)
Weight, g/mol:	331.23
ΔH_f, kcal/mol:	-6.92
Dipole, Da:	2.94
IP(EA), eV:	-7.98(0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[4-(2-methylbutyl)-3-propylphenyl]methyl]isoquinoline

Drug info:

PubChemData

Smile

CC/C(=C/C(=C\C)/NC1C=C(CC1CCS)C)/C

DOS

IR

Vibrations