Geometry & MOs

Info

ID:

440959

PubChem CID:

135232460

Reduced:

SN2O2H27C31 (1)

Stoich.:

AB2C2D27E31 (1)

Weight, g/mol:

539.221583

ΔHf, kcal/mol:

36.77

Dipole, Da:

8.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.928028

Charge, e:

 1

Chem-info

IUPAC name:

2-[[3,3-dimethyl-6-(4-sulfopentyl)-14-oxa-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-17-yl]-methylamino]acetic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2N3C1=C4C=C5C=C(C(=O)C=C5OC4CC3)/C=C/C6=[N+](C7=CC=CC=C7S6)C)C

DOS

IR

Vibrations