[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C43H54N3O7S2+ — CID 91567974

About [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 91567974) has the molecular formula C43H54N3O7S2+ and a molecular weight of 789.05 g/mol. Its IUPAC name is [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 91567974
• Molecular Formula: C43H54N3O7S2+
• Molecular Weight: 789.05 g/mol
• Exact Mass: 788.34
• IUPAC Name: [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12
• InChI: InChI=1S/C43H53N3O7S2/c1-46(34-25-32(26-35(46)41-40(34)53-41)52-42(49)43(50,38-16-12-22-54-38)39-17-13-23-55-39)21-11-6-4-2-3-5-10-20-44-27-36(48)31-18-19-37(33(24-31)45-29-47)51-28-30-14-8-7-9-15-30/h7-9,12-19,22-24,29,32,34-36,40-41,44,48,50H,2-6,10-11,20-21,25-28H2,1H3/p+1/t32?,34?,35?,36-,40?,41?,46?/m0/s1
• InChIKey: PEFJBKOCZPNZDQ-MSHFVOHASA-O
• XLogP: 6.92
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.05
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 91567974) is [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NC=O)c2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.

What is the InChIKey of [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is PEFJBKOCZPNZDQ-MSHFVOHASA-O. The full InChI is InChI=1S/C43H53N3O7S2/c1-46(34-25-32(26-35(46)41-40(34)53-41)52-42(49)43(50,38-16-12-22-54-38)39-17-13-23-55-39)21-11-6-4-2-3-5-10-20-44-27-36(48)31-18-19-37(33(24-31)45-29-47)51-28-30-14-8-7-9-15-30/h7-9,12-19,22-24,29,32,34-36,40-41,44,48,50H,2-6,10-11,20-21,25-28H2,1H3/p+1/t32?,34?,35?,36-,40?,41?,46?/m0/s1.

What are the key properties of [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 789.05 g/mol, XLogP of 6.92, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[9-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 91567974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).