Geometry & MOs

Info

ID:

191832

PubChem CID:

78191752

Reduced:

O6N21C52H91 (1)

Stoich.:

A6B21C52D91 (1)

Weight, g/mol:

965.683519

ΔHf, kcal/mol:

-213.14

Dipole, Da:

14.03

IP(EA), eV:

 -8.41(0.02)

Spin(Sz, S2):

 None, None

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]-[(1-ethylpyrrolidin-2-yl)methyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CCCCN(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)CC2=CC=CC=C2

DOS

IR

Vibrations