Geometry & MOs

Info

ID:	148885
PubChem CID:	53788555
Reduced:	SN2O4C16H24 (1)
Stoich.:	AB2C4D16E24 (1)
Weight, g/mol:	1068.266993
ΔH_f, kcal/mol:	-152.74
Dipole, Da:	7.55
IP(EA), eV:	-8.43(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

[6-[3-(2,2-diethyl-1H-perimidin-6-ylidene)-2-hydroxy-4,5-dioxocyclopenten-1-yl]-2-(sulfonatooxymethyl)-1,3-dihydroperimidin-2-yl]methyl sulfate;2-[4-(dimethylamino)phenyl]-5-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dioxocyclopenten-1-olate

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=CC=C1CNCC(=O)N[C@@H](CCSC)C(=O)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=CC=C1CNCC(=O)N[C@@H](CCSC)C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):