Geometry & MOs

Info

ID:	44953
PubChem CID:	10506808
Reduced:	N7O7C25H37 (1)
Stoich.:	A7B7C25D37 (1)
Weight, g/mol:	548.13833
ΔH_f, kcal/mol:	-227.07
Dipole, Da:	11.02
IP(EA), eV:	-9.3(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide;iodide

Drug info:

PubChemData

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

C#CCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O

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

C#CCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):