ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate

C26H29F9N5O2+ — CID 87941672

About ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate

ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate (PubChem CID 87941672) has the molecular formula C26H29F9N5O2+ and a molecular weight of 614.53 g/mol. Its IUPAC name is ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate
• PubChem CID: 87941672
• Molecular Formula: C26H29F9N5O2+
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.22
• IUPAC Name: ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate
• SMILES: CCOC(=O)[N@+]1(N2NN(C)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)c2ccc(C(F)(F)F)cc2CCC1CC
• InChI: InChI=1S/C26H29F9N5O2/c1-5-21-9-7-16-11-17(24(27,28)29)8-10-22(16)40(21,23(41)42-6-2)39-15(3)38(37(4)36-39)20-13-18(25(30,31)32)12-19(14-20)26(33,34)35/h8,10-15,21,36H,5-7,9H2,1-4H3/q+1/t15?,21?,40-/m1/s1
• InChIKey: IYRQLNVQDHXIEM-PSPDJBRMSA-N
• XLogP: 7.28
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate?

The IUPAC name of ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate (CID 87941672) is ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate.

What is the SMILES notation for ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate?

The canonical SMILES for ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate is CCOC(=O)[N@+]1(N2NN(C)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)c2ccc(C(F)(F)F)cc2CCC1CC.

What is the InChIKey of ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate?

The InChIKey is IYRQLNVQDHXIEM-PSPDJBRMSA-N. The full InChI is InChI=1S/C26H29F9N5O2/c1-5-21-9-7-16-11-17(24(27,28)29)8-10-22(16)40(21,23(41)42-6-2)39-15(3)38(37(4)36-39)20-13-18(25(30,31)32)12-19(14-20)26(33,34)35/h8,10-15,21,36H,5-7,9H2,1-4H3/q+1/t15?,21?,40-/m1/s1.

What are the key properties of ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate?

ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate has a molecular weight of 614.53 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate is sourced from PubChem (CID 87941672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).