Geometry & MOs

Info

ID:

170471

PubChem CID:

75237880

Reduced:

N4S4O14C40H53 (1)

Stoich.:

A4B4C14D40E53 (1)

Weight, g/mol:

940.248863

ΔHf, kcal/mol:

-546.73

Dipole, Da:

11.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.646346

Charge, e:

 1

Chem-info

IUPAC name:

2-[[2-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)CCC3)NC(CCN)C(=O)O)CCCS(=O)(=O)O)C

DOS

IR

Vibrations