3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate

C24H31N2O4+ — CID 4231761

IUPAC3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(C(=O)OC)cc2c1N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C24H30N2O4/c1-6-30-22(28)18-12-25-19-8-7-15(21(27)29-5)9-17(19)20(18)26-14-24(4)11-16(26)10-23(2,3)13-24/h7-9,12,16H,6,10-11,13-14H2,1-5H3/p+1
InChIKeyWUHRBTQZVLIGIB-UHFFFAOYSA-O
MW411.52 g/mol
LogP4.02
Rot. Bonds4

About 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate (PubChem CID 4231761) has the molecular formula C24H31N2O4+ and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate
PubChem CID4231761
Molecular FormulaC24H31N2O4+
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(C(=O)OC)cc2c1N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C24H30N2O4/c1-6-30-22(28)18-12-25-19-8-7-15(21(27)29-5)9-17(19)20(18)26-14-24(4)11-16(26)10-23(2,3)13-24/h7-9,12,16H,6,10-11,13-14H2,1-5H3/p+1
InChIKeyWUHRBTQZVLIGIB-UHFFFAOYSA-O
XLogP4.02
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate (CID 4231761) is 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate is CCOC(=O)c1c[nH+]c2ccc(C(=O)OC)cc2c1N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate?
The InChIKey is WUHRBTQZVLIGIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O4/c1-6-30-22(28)18-12-25-19-8-7-15(21(27)29-5)9-17(19)20(18)26-14-24(4)11-16(26)10-23(2,3)13-24/h7-9,12,16H,6,10-11,13-14H2,1-5H3/p+1.
What are the key properties of 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate is sourced from PubChem (CID 4231761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).