Geometry & MOs

Info

ID:

327959

PubChem CID:

126691531

Reduced:

N3S3O13C38H45 (1)

Stoich.:

A3B3C13D38E45 (1)

Weight, g/mol:

795.285937

ΔHf, kcal/mol:

-410.76

Dipole, Da:

4.37

IP(EA), eV:

 -8.32(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(Z)-(1-butyl-7-hydroxy-3,4-dihydro-2H-quinolin-6-yl)-[7-methylidene-1-(3-sulfopropyl)-3,4-dihydro-2H-quinolin-6-ylidene]methyl]-5-sulfobenzoyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2=CC3=C(C4=C(C=C5C(=C4)CCCN5CCCS(=O)(=O)O)OC3C=C2N(C1)CCCS(=O)(=O)O)C6=C(C=CC(=C6)S(=O)(=O)O)C(=O)N7CCC(CC7)C(=O)O

DOS

IR

Vibrations