Geometry & MOs

Info

ID:	144175
PubChem CID:	53327381
Reduced:	O2N3C40H62 (1)
Stoich.:	A2B3C40D62 (1)
Weight, g/mol:	558.405953
ΔH_f, kcal/mol:	-92.01
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805337
Charge, e:	1

Chem-info

IUPAC name:

[2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-tetradec-9-enoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations