(5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C31H35N3O5+2 — CID 101041237

About (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 101041237) has the molecular formula C31H35N3O5+2 and a molecular weight of 529.64 g/mol. Its IUPAC name is (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 101041237
• Molecular Formula: C31H35N3O5+2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC[N+]12CC[N+](Cc3ccc4c(c3)-c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3C4=O)(CC1)CC2
• InChI: InChI=1S/C31H34N3O5/c1-3-33-8-11-34(12-9-33,13-10-33)17-19-4-6-22-24(14-19)21-7-5-20(15-25(21)29(22)36)23-16-26-27(18(2)35)30(37)32(26)28(23)31(38)39/h4-7,14-15,18,26-27,35H,3,8-13,16-17H2,1-2H3/q+1/p+1/t18-,26-,27-,33?,34?/m1/s1
• InChIKey: NIIWCDYFUPVCAA-XNGAFNEISA-O
• XLogP: 2.49
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 101041237) is (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[N+]12CC[N+](Cc3ccc4c(c3)-c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3C4=O)(CC1)CC2.

What is the InChIKey of (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NIIWCDYFUPVCAA-XNGAFNEISA-O. The full InChI is InChI=1S/C31H34N3O5/c1-3-33-8-11-34(12-9-33,13-10-33)17-19-4-6-22-24(14-19)21-7-5-20(15-25(21)29(22)36)23-16-26-27(18(2)35)30(37)32(26)28(23)31(38)39/h4-7,14-15,18,26-27,35H,3,8-13,16-17H2,1-2H3/q+1/p+1/t18-,26-,27-,33?,34?/m1/s1.

What are the key properties of (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 529.64 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[6-[(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-9-oxofluoren-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 101041237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).