[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)

C87H109F9N4O19S2 — CID 142817745

IUPAC[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)
SMILESCC[N+]1(CCCSc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.C[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(CCCOc2nc3ccccc3s2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N2O5S.C27H38NO4S.C27H36NO4.3C2HF3O2/c1-29(15-8-18-33-26-28-22-11-5-6-12-23(22)35-26)16-14-21(19-29)34-25(30)27(31,24-13-7-17-32-24)20-9-3-2-4-10-20;1-2-28(17-10-20-33-24-13-7-4-8-14-24)18-16-23(21-28)32-26(29)27(30,25-15-9-19-31-25)22-11-5-3-6-12-22;1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22;3*3-2(4,5)1(6)7/h5-7,11-13,17,20-21,31H,2-4,8-10,14-16,18-19H2,1H3;4,7-9,13-15,19,22-23,30H,2-3,5-6,10-12,16-18,20-21H2,1H3;2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3;3*(H,6,7)/q3*+1;;;/p-3
InChIKeyVLAXIDNXZYQCAB-UHFFFAOYSA-K
MW1749.95 g/mol
LogP12.46
Rot. Bonds28

About [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)

[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) (PubChem CID 142817745) has the molecular formula C87H109F9N4O19S2 and a molecular weight of 1749.95 g/mol. Its IUPAC name is [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)
PubChem CID142817745
Molecular FormulaC87H109F9N4O19S2
Molecular Weight1749.95 g/mol
Exact Mass1748.70
IUPAC Name[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)
SMILESCC[N+]1(CCCSc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.C[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(CCCOc2nc3ccccc3s2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N2O5S.C27H38NO4S.C27H36NO4.3C2HF3O2/c1-29(15-8-18-33-26-28-22-11-5-6-12-23(22)35-26)16-14-21(19-29)34-25(30)27(31,24-13-7-17-32-24)20-9-3-2-4-10-20;1-2-28(17-10-20-33-24-13-7-4-8-14-24)18-16-23(21-28)32-26(29)27(30,25-15-9-19-31-25)22-11-5-3-6-12-22;1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22;3*3-2(4,5)1(6)7/h5-7,11-13,17,20-21,31H,2-4,8-10,14-16,18-19H2,1H3;4,7-9,13-15,19,22-23,30H,2-3,5-6,10-12,16-18,20-21H2,1H3;2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3;3*(H,6,7)/q3*+1;;;/p-3
InChIKeyVLAXIDNXZYQCAB-UHFFFAOYSA-K
XLogP12.46
TPSA317.61 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.95
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)?
The IUPAC name of [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) (CID 142817745) is [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) is CC[N+]1(CCCSc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.C[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(CCCOc2nc3ccccc3s2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)?
The InChIKey is VLAXIDNXZYQCAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H35N2O5S.C27H38NO4S.C27H36NO4.3C2HF3O2/c1-29(15-8-18-33-26-28-22-11-5-6-12-23(22)35-26)16-14-21(19-29)34-25(30)27(31,24-13-7-17-32-24)20-9-3-2-4-10-20;1-2-28(17-10-20-33-24-13-7-4-8-14-24)18-16-23(21-28)32-26(29)27(30,25-15-9-19-31-25)22-11-5-3-6-12-22;1-28(18-10-20-31-24-15-6-3-7-16-24)19-17-25(21-28)32-26(29)27(30,23-13-8-9-14-23)22-11-4-2-5-12-22;3*3-2(4,5)1(6)7/h5-7,11-13,17,20-21,31H,2-4,8-10,14-16,18-19H2,1H3;4,7-9,13-15,19,22-23,30H,2-3,5-6,10-12,16-18,20-21H2,1H3;2-7,11-12,15-16,23,25,30H,8-10,13-14,17-21H2,1H3;3*(H,6,7)/q3*+1;;;/p-3.
What are the key properties of [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate)?
[1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) has a molecular weight of 1749.95 g/mol, XLogP of 12.46, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,3-benzothiazol-2-yloxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142817745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).