(4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C32H41N4O6S+ — CID 165363628

About (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 165363628) has the molecular formula C32H41N4O6S+ and a molecular weight of 609.77 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 165363628
• Molecular Formula: C32H41N4O6S+
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.27
• IUPAC Name: (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCC[N+]12CC[N+](CCc3ccc4c5c(cccc35)N(CC3=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2
• InChI: InChI=1S/C32H41N4O6S/c1-4-11-35-13-16-36(17-14-35,18-15-35)12-10-22-8-9-26-28-23(22)6-5-7-25(28)33(43(26,41)42)19-24-20(2)29-27(21(3)37)31(38)34(29)30(24)32(39)40/h5-9,20-21,27,29,37H,4,10-19H2,1-3H3/q+1/t20-,21+,27+,29+,35?,36?/m0/s1
• InChIKey: WUOBIEJQYMYYCB-FJRKQDPPSA-N
• XLogP: 0.82
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 165363628) is (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC[N+]12CC[N+](CCc3ccc4c5c(cccc35)N(CC3=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2.

What is the InChIKey of (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is WUOBIEJQYMYYCB-FJRKQDPPSA-N. The full InChI is InChI=1S/C32H41N4O6S/c1-4-11-35-13-16-36(17-14-35,18-15-35)12-10-22-8-9-26-28-23(22)6-5-7-25(28)33(43(26,41)42)19-24-20(2)29-27(21(3)37)31(38)34(29)30(24)32(39)40/h5-9,20-21,27,29,37H,4,10-19H2,1-3H3/q+1/t20-,21+,27+,29+,35?,36?/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 609.77 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 165363628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).