Geometry & MOs

Info

ID:

191831

PubChem CID:

78191751

Reduced:

O8N24C44H83 (1)

Stoich.:

A8B24C44D83 (1)

Weight, g/mol:

1105.74612

ΔHf, kcal/mol:

-275.7

Dipole, Da:

13.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.866769

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[4-(dibenzylamino)butyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CCCN(CC(=O)N(CCCN=C(N)N)CC(=O)NC(CCCN=C(N)N)C(=O)N)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCCN=C(N)N)C(=O)CNCCCCCCN

DOS

IR

Vibrations