N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate

C39H39N5O6+2 — CID 101041694

About N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate

N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate (PubChem CID 101041694) has the molecular formula C39H39N5O6+2 and a molecular weight of 673.77 g/mol. Its IUPAC name is N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate.

Molecular Properties

• Compound Name: N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate
• PubChem CID: 101041694
• Molecular Formula: C39H39N5O6+2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.29
• IUPAC Name: N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C/C([O-])=N/c7ccc(C#[NH+])cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C39H37N5O6/c1-22-33(36(39(49)50)42-35(22)34(23(2)45)38(42)48)26-6-10-29-30(18-26)28-9-5-25(17-31(28)37(29)47)20-43-11-14-44(15-12-43,16-13-43)21-32(46)41-27-7-3-24(19-40)4-8-27/h3-10,17-18,22-23,34-35,45H,11-16,20-21H2,1-2H3/p+2/t22-,23+,34+,35+,43?,44?/m0/s1
• InChIKey: ZIBYXSVMIFSXTN-KGYDEGOFSA-P
• XLogP: 0.92
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The IUPAC name of N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate (CID 101041694) is N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate.

What is the SMILES notation for N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The canonical SMILES for N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C/C([O-])=N/c7ccc(C#[NH+])cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.

What is the InChIKey of N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The InChIKey is ZIBYXSVMIFSXTN-KGYDEGOFSA-P. The full InChI is InChI=1S/C39H37N5O6/c1-22-33(36(39(49)50)42-35(22)34(23(2)45)38(42)48)26-6-10-29-30(18-26)28-9-5-25(17-31(28)37(29)47)20-43-11-14-44(15-12-43,16-13-43)21-32(46)41-27-7-3-24(19-40)4-8-27/h3-10,17-18,22-23,34-35,45H,11-16,20-21H2,1-2H3/p+2/t22-,23+,34+,35+,43?,44?/m0/s1.

What are the key properties of N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate has a molecular weight of 673.77 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azaniumylidynemethyl)phenyl]-2-[4-[[6-[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxofluoren-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanimidate is sourced from PubChem (CID 101041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).