Geometry & MOs

Info

ID:	412433
PubChem CID:	135085328
Reduced:	N4O4C31H42 (1)
Stoich.:	A4B4C31D42 (1)
Weight, g/mol:	419.179205
ΔH_f, kcal/mol:	-130.27
Dipole, Da:	3.75
IP(EA), eV:	-8.24(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate

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

CC(C)[C@@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)NC(=O)[C@@H]3C[C@H](CN3)OC(=O)CCCCN4CN(C=C4)C

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

CC(C)[C@@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)NC(=O)[C@@H]3C[C@H](CN3)OC(=O)CCCCN4CN(C=C4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):