[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)

C85H105F9N4O18S4 — CID 142817752

IUPAC[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)
SMILESC[N+]1(CCCCCCOCCCCc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCOCc2ccccc2)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/C31H42NO4S2.C26H36NO5.C22H27N2O3S2.3C2HF3O2/c1-32(19-8-2-3-9-21-35-22-10-7-15-26-13-5-4-6-14-26)20-18-27(25-32)36-30(33)31(34,28-16-11-23-37-28)29-17-12-24-38-29;1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;3*3-2(4,5)1(6)7/h4-6,11-14,16-17,23-24,27,34H,2-3,7-10,15,18-22,25H2,1H3;2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;3*(H,6,7)/q3*+1;;;/p-3
InChIKeyGHNKGGQHOWBZAT-UHFFFAOYSA-K
MW1770.03 g/mol
LogP12.03
Rot. Bonds33

About [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)

[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) (PubChem CID 142817752) has the molecular formula C85H105F9N4O18S4 and a molecular weight of 1770.03 g/mol. Its IUPAC name is [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)
PubChem CID142817752
Molecular FormulaC85H105F9N4O18S4
Molecular Weight1770.03 g/mol
Exact Mass1768.62
IUPAC Name[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)
SMILESC[N+]1(CCCCCCOCCCCc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCOCc2ccccc2)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/C31H42NO4S2.C26H36NO5.C22H27N2O3S2.3C2HF3O2/c1-32(19-8-2-3-9-21-35-22-10-7-15-26-13-5-4-6-14-26)20-18-27(25-32)36-30(33)31(34,28-16-11-23-37-28)29-17-12-24-38-29;1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;3*3-2(4,5)1(6)7/h4-6,11-14,16-17,23-24,27,34H,2-3,7-10,15,18-22,25H2,1H3;2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;3*(H,6,7)/q3*+1;;;/p-3
InChIKeyGHNKGGQHOWBZAT-UHFFFAOYSA-K
XLogP12.03
TPSA296.51 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001770.03
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

[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
[1-Ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)
CID 142817763
benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate
CID 159622765

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)?
The IUPAC name of [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) (CID 142817752) is [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) is C[N+]1(CCCCCCOCCCCc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCOCc2ccccc2)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-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)?
The InChIKey is GHNKGGQHOWBZAT-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H42NO4S2.C26H36NO5.C22H27N2O3S2.3C2HF3O2/c1-32(19-8-2-3-9-21-35-22-10-7-15-26-13-5-4-6-14-26)20-18-27(25-32)36-30(33)31(34,28-16-11-23-37-28)29-17-12-24-38-29;1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;3*3-2(4,5)1(6)7/h4-6,11-14,16-17,23-24,27,34H,2-3,7-10,15,18-22,25H2,1H3;2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;3*(H,6,7)/q3*+1;;;/p-3.
What are the key properties of [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)?
[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) has a molecular weight of 1770.03 g/mol, XLogP of 12.03, 33 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142817752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).