[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

C32H36N2O6S — CID 56970426

IUPAC[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCCNc1ccc(-c2ccc3cc(OCC(COS(=O)(=O)c4ccc(C)cc4)OC4CCCCO4)ccc3n2)cc1
InChIInChI=1S/C32H36N2O6S/c1-3-33-26-12-9-24(10-13-26)30-17-11-25-20-27(14-18-31(25)34-30)38-21-28(40-32-6-4-5-19-37-32)22-39-41(35,36)29-15-7-23(2)8-16-29/h7-18,20,28,32-33H,3-6,19,21-22H2,1-2H3
InChIKeyLLYYDJOMEYJXPT-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.34
Rot. Bonds12

About [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 56970426) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
PubChem CID56970426
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCCNc1ccc(-c2ccc3cc(OCC(COS(=O)(=O)c4ccc(C)cc4)OC4CCCCO4)ccc3n2)cc1
InChIInChI=1S/C32H36N2O6S/c1-3-33-26-12-9-24(10-13-26)30-17-11-25-20-27(14-18-31(25)34-30)38-21-28(40-32-6-4-5-19-37-32)22-39-41(35,36)29-15-7-23(2)8-16-29/h7-18,20,28,32-33H,3-6,19,21-22H2,1-2H3
InChIKeyLLYYDJOMEYJXPT-UHFFFAOYSA-N
XLogP6.34
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 56970426) is [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is CCNc1ccc(-c2ccc3cc(OCC(COS(=O)(=O)c4ccc(C)cc4)OC4CCCCO4)ccc3n2)cc1.
What is the InChIKey of [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is LLYYDJOMEYJXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-3-33-26-12-9-24(10-13-26)30-17-11-25-20-27(14-18-31(25)34-30)38-21-28(40-32-6-4-5-19-37-32)22-39-41(35,36)29-15-7-23(2)8-16-29/h7-18,20,28,32-33H,3-6,19,21-22H2,1-2H3.
What are the key properties of [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
[3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 576.72 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(ethylamino)phenyl]quinolin-6-yl]oxy-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56970426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).