cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate

C45H58N4O7S+2 — CID 177097974

About cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate

cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate (PubChem CID 177097974) has the molecular formula C45H58N4O7S+2 and a molecular weight of 799.05 g/mol. Its IUPAC name is cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate
• PubChem CID: 177097974
• Molecular Formula: C45H58N4O7S+2
• Molecular Weight: 799.05 g/mol
• Exact Mass: 798.40
• IUPAC Name: cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@@H]2C[C@@H]2C(=O)OC(C(=O)OC2CC3CCC(C2)[N+]32CCCC2)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C45H58N4O7S/c1-3-4-5-14-26-53-41-40(46-57-47-41)32-16-15-23-48(2,30-32)31-54-42(50)38-29-39(38)43(51)56-45(33-17-8-6-9-18-33,34-19-10-7-11-20-34)44(52)55-37-27-35-21-22-36(28-37)49(35)24-12-13-25-49/h6-11,16-20,35-39H,3-5,12-15,21-31H2,1-2H3/q+2/t35?,36?,37?,38-,39+,48?/m1/s1
• InChIKey: IDRFKYAETKNMEJ-PVLQLQETSA-N
• XLogP: 7.20
• TPSA: 113.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.05
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate?

The IUPAC name of cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate (CID 177097974) is cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate.

What is the SMILES notation for cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate?

The canonical SMILES for cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate is CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@@H]2C[C@@H]2C(=O)OC(C(=O)OC2CC3CCC(C2)[N+]32CCCC2)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate?

The InChIKey is IDRFKYAETKNMEJ-PVLQLQETSA-N. The full InChI is InChI=1S/C45H58N4O7S/c1-3-4-5-14-26-53-41-40(46-57-47-41)32-16-15-23-48(2,30-32)31-54-42(50)38-29-39(38)43(51)56-45(33-17-8-6-9-18-33,34-19-10-7-11-20-34)44(52)55-37-27-35-21-22-36(28-37)49(35)24-12-13-25-49/h6-11,16-20,35-39H,3-5,12-15,21-31H2,1-2H3/q+2/t35?,36?,37?,38-,39+,48?/m1/s1.

What are the key properties of cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate?

cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate has a molecular weight of 799.05 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 177097974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).