Geometry & MOs

Info

ID:

8393

PubChem CID:

77073

Reduced:

CaN4S4O14C54H62 (1)

Stoich.:

AB4C4D14E54F62 (1)

Weight, g/mol:

1158.277128

ΔHf, kcal/mol:

-480.78

Dipole, Da:

25.27

IP(EA), eV:

 -7.58(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]

DOS

IR

Vibrations