(2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)

C35H36ClN3O7S2 — CID 20607429

About (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)

(2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid) (PubChem CID 20607429) has the molecular formula C35H36ClN3O7S2 and a molecular weight of 710.27 g/mol. Its IUPAC name is (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 20607429
• Molecular Formula: C35H36ClN3O7S2
• Molecular Weight: 710.27 g/mol
• Exact Mass: 709.17
• IUPAC Name: (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)
• SMILES: C=Cc1ccnc(-c2cc(OC[C@@H](N)Cc3ccccc3)cnc2Cl)c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C21H20ClN3O.2C7H8O3S/c1-2-15-8-9-24-20(11-15)19-12-18(13-25-21(19)22)26-14-17(23)10-16-6-4-3-5-7-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11-13,17H,1,10,14,23H2;2*2-5H,1H3,(H,8,9,10)/t17-;;/m0../s1
• InChIKey: SUSZBEJGQCLJOQ-RMRYJAPISA-N
• XLogP: 6.87
• TPSA: 169.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.27
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid) (CID 20607429) is (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid) is C=Cc1ccnc(-c2cc(OC[C@@H](N)Cc3ccccc3)cnc2Cl)c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)?

The InChIKey is SUSZBEJGQCLJOQ-RMRYJAPISA-N. The full InChI is InChI=1S/C21H20ClN3O.2C7H8O3S/c1-2-15-8-9-24-20(11-15)19-12-18(13-25-21(19)22)26-14-17(23)10-16-6-4-3-5-7-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11-13,17H,1,10,14,23H2;2*2-5H,1H3,(H,8,9,10)/t17-;;/m0../s1.

What are the key properties of (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid)?

(2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid) has a molecular weight of 710.27 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 20607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).