Geometry & MOs

Info

ID:

436689

PubChem CID:

135207588

Reduced:

N3O6C46H51 (1)

Stoich.:

A3B6C46D51 (1)

Weight, g/mol:

638.281444

ΔHf, kcal/mol:

-174.75

Dipole, Da:

7.92

IP(EA), eV:

 -7.74(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[13-(2-carboxyphenyl)-17-ethyl-2,2,6,7,7,19,19,20-octamethyl-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonate

Drug info:

PubChemData

Smile

CC1=CC(N(C2=C1C=C3C(=C2)C(C4=CC5=[N+](C(C=C(C5=CC4=C3C6=CC=CC=C6C(=O)[O-])C)(C)C)C)(C)C)CCCCCC(=O)ON7C(=O)CCC7=O)(C)C

DOS

IR

Vibrations