Geometry & MOs

Info

ID:	417726
PubChem CID:	135102614
Reduced:	N5O5C35H47 (1)
Stoich.:	A5B5C35D47 (1)
Weight, g/mol:	350.202799
ΔH_f, kcal/mol:	-191.77
Dipole, Da:	4.95
IP(EA), eV:	-9.48(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aR)-2-N,2-N,5-N-trimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

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[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)C4(CC4)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

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)C4(CC4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):