Summary
HET-ID 0UE
Replaced by HET-ID
Non-standard Parent HET-ID
Released 2012-06-15
Modified 2013-06-07
Name
Isomeric SMILES CC1=[O+][Fe]2345ON1CCCCCNC(=O)CCC(=[O+]2)N(O3)CCCCCNC(=O)CCC(=[O+]4)N(O5)CCCCC[NH3+]
InChI InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3
InChI key SRMBQCVUAVULDJ-UHFFFAOYSA-N

Molecular Properties
MW 614.51
Heavy Atoms 40
Carbons 25
Heteroatoms 15
Halides 0
Het/Carb Ratio 0.6
Formal Charge Count 4
Formal Charge Sum 4
Chiral Centers 0
Bonds 44
Rotable Bonds 5
Ring Systems 1
Aromatic Ring Systems 0
Lipinski Hydrogen Bond Donors 3
Lipinski Hydrogen Bond Acceptors 14
Topological PSA 150.94
XLogP
Fraction C sp3 0.8
Structural Alerts 6
QED
Flags
Standard Atoms False
Butyl Linker True
Natural Product False
Amino Acid False
Nucleotide False
Saccharide False
Lead False
Block Buster False
Drug-Like False
Drug False
Approved Drug False

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Fragment ID Structure SMILES MW Heavy Atoms Chiral Centers Rotable Bonds Terminal Shared Unfragmented Rule of Three
951 CCCCC[NH3+] 88.17 6 0 3 True True False True
57429 CC1=[O+][Fe]2345ONC(=[O+]2)CCC(=O)NCCCCCN(O3)C(=[O+]4)CCC(=O)NCCCCCN1O5 528.36 34 0 0 True False False False
63469 CC1=[O+][Fe]2345ON1CCCCCNC(=O)CCC(=[O+]2)N(O3)CCCCCNC(=O)CCC(=[O+]4)N(O5)CCCCC[NH3+] 614.51 40 0 5 False False False False