Geometry & MOs

Info

ID:

313807

PubChem CID:

126617871

Reduced:

SO31N36C103H172 (1)

Stoich.:

AB31C36D103E172 (1)

Weight, g/mol:

405.16538

ΔHf, kcal/mol:

-1149.71

Dipole, Da:

20.28

IP(EA), eV:

 -8.94(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[[4-(bromomethyl)phenyl]methyl]-4,8,11-triaza-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadecane

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN2C=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CCCNC(=N)N)NC(=O)COCCOCCOCCOCCOCCNC(=O)[C@@H]3CCCCN4C=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CC(=O)N)CCC5=CC=C(C=C5)O)CO)CCCNC(=N)N)NC(=O)COCCOCCOCCNC(=O)CCCCC6[C@H]7[C@@H](CS6)NC(=O)N7)N=N4)N=N2)C(=O)N)CO)C(C)O

DOS

IR

Vibrations