methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H41N3O10S — CID 91373221

About methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91373221) has the molecular formula C36H41N3O10S and a molecular weight of 707.80 g/mol. Its IUPAC name is methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91373221
• Molecular Formula: C36H41N3O10S
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.25
• IUPAC Name: methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+]5(C)CCCC5)cccc34)[C@H](C)[C@H]12.CS(=O)(=O)[O-]
• InChI: InChI=1S/C35H38N3O7.CH4O3S/c1-21(2)30-31-22(3)28(32(36(31)33(30)39)35(41)45-34(40)23-13-15-25(16-14-23)37(42)43)20-44-29-12-8-10-26-24(9-7-11-27(26)29)19-38(4)17-5-6-18-38;1-5(2,3)4/h7-16,21-22,30-31H,5-6,17-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/t22-,30+,31+;/m0./s1
• InChIKey: VUEJWGWPYVWRLP-JVWBNJQVSA-M
• XLogP: 4.80
• TPSA: 173.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91373221) is methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+]5(C)CCCC5)cccc34)[C@H](C)[C@H]12.CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VUEJWGWPYVWRLP-JVWBNJQVSA-M. The full InChI is InChI=1S/C35H38N3O7.CH4O3S/c1-21(2)30-31-22(3)28(32(36(31)33(30)39)35(41)45-34(40)23-13-15-25(16-14-23)37(42)43)20-44-29-12-8-10-26-24(9-7-11-27(26)29)19-38(4)17-5-6-18-38;1-5(2,3)4/h7-16,21-22,30-31H,5-6,17-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/t22-,30+,31+;/m0./s1.

What are the key properties of methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 707.80 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91373221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).