3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate

C31H34N2O6S — CID 141452676

About 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate

3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate (PubChem CID 141452676) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate.

Molecular Properties

• Compound Name: 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
• PubChem CID: 141452676
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
• SMILES: CNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cc1
• InChI: InChI=1S/C31H34N2O6S/c1-22-7-5-8-29(31(22)39-30-9-3-4-18-37-30)40(34,35)38-20-6-19-36-26-15-17-28-24(21-26)12-16-27(33-28)23-10-13-25(32-2)14-11-23/h5,7-8,10-17,21,30,32H,3-4,6,9,18-20H2,1-2H3
• InChIKey: XOLRSSJCIOFDHI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The IUPAC name of 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate (CID 141452676) is 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate.

What is the SMILES notation for 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The canonical SMILES for 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate is CNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cc1.

What is the InChIKey of 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The InChIKey is XOLRSSJCIOFDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-22-7-5-8-29(31(22)39-30-9-3-4-18-37-30)40(34,35)38-20-6-19-36-26-15-17-28-24(21-26)12-16-27(33-28)23-10-13-25(32-2)14-11-23/h5,7-8,10-17,21,30,32H,3-4,6,9,18-20H2,1-2H3.

What are the key properties of 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate has a molecular weight of 562.69 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate is sourced from PubChem (CID 141452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).