Geometry & MOs

Info

ID:

48731

PubChem CID:

11528274

Reduced:

NaS6N12O16H48C52 (1)

Stoich.:

AB6C12D16E48F52 (1)

Weight, g/mol:

1288.163551

ΔHf, kcal/mol:

-256.81

Dipole, Da:

7.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.460223

Charge, e:

 2

Chem-info

IUPAC name:

2-[[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-[bis(2-sulfoethyl)carbamoyl]phenyl]tetrazol-3-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]tetrazol-2-ium-5-yl]benzoyl]-(2-sulfoethyl)amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=NC5=CC=CC=C5S4)C6=CC=C(C=C6)C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O)OC)[N+]7=NC(=NN7C8=NC9=CC=CC=C9S8)C1=CC=C(C=C1)C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O.[Na+]

DOS

IR

Vibrations