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

C31H34N2O6S — CID 141452676

IUPAC3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
SMILESCNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cc1
InChIInChI=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
InChIKeyXOLRSSJCIOFDHI-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.33
Rot. Bonds11

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 Name3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
PubChem CID141452676
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
SMILESCNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cc1
InChIInChI=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
InChIKeyXOLRSSJCIOFDHI-UHFFFAOYSA-N
XLogP6.33
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).