sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate

C151H206N7NaO41S3 — CID 157303938

IUPACsodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate
SMILESC.CC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(O)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=C(O)C(O)(c1ccccc1)C1CCCC1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O.[Na+].[OH-]
InChIInChI=1S/2C19H28NO3.C19H26O3.2C18H25NO3.C13H16O3.C8H7NO4.C8H10O3S.C7H5NO4.2C7H8O3S.C5H11NO.CO2.CH4O.CH4.Na.2H2O/c2*1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;2*1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-7-3-5-8(6-4-7)12(9,10)11-2;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-2-5(7)4-6;2-1-3;1-2;;;;/h2*3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2*2-4,7-8,15-16,21H,5-6,9-13H2,1H3;1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);2-4H,1H3,(H,10,11);3-6H,1-2H3;1-4H,(H,9,10);2*2-5H,1H3,(H,8,9,10);5,7H,2-4H2,1H3;;2H,1H3;1H4;;2*1H2/q2*+1;;;;;;;;;;;;;;+1;;/p-3
InChIKeySQDGJVTVSAQQBV-UHFFFAOYSA-K
MW2894.51 g/mol
LogP16.85
Rot. Bonds31

About sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate

sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate (PubChem CID 157303938) has the molecular formula C151H206N7NaO41S3 and a molecular weight of 2894.51 g/mol. Its IUPAC name is sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate
PubChem CID157303938
Molecular FormulaC151H206N7NaO41S3
Molecular Weight2894.51 g/mol
Exact Mass2892.33
IUPAC Namesodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate
SMILESC.CC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(O)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=C(O)C(O)(c1ccccc1)C1CCCC1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O.[Na+].[OH-]
InChIInChI=1S/2C19H28NO3.C19H26O3.2C18H25NO3.C13H16O3.C8H7NO4.C8H10O3S.C7H5NO4.2C7H8O3S.C5H11NO.CO2.CH4O.CH4.Na.2H2O/c2*1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;2*1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-7-3-5-8(6-4-7)12(9,10)11-2;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-2-5(7)4-6;2-1-3;1-2;;;;/h2*3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2*2-4,7-8,15-16,21H,5-6,9-13H2,1H3;1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);2-4H,1H3,(H,10,11);3-6H,1-2H3;1-4H,(H,9,10);2*2-5H,1H3,(H,8,9,10);5,7H,2-4H2,1H3;;2H,1H3;1H4;;2*1H2/q2*+1;;;;;;;;;;;;;;+1;;/p-3
InChIKeySQDGJVTVSAQQBV-UHFFFAOYSA-K
XLogP16.85
TPSA754.65 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.51
LogP ≤ 516.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate with MolForge

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Launch Full Analysis

Related Compounds

carbon dioxide;methanol;(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-methyl-5-nitrobenzoic acid;(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;3-nitrobenzoic acid
CID 162101569
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 159809242
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
[(3R)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 90858717
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514

Frequently Asked Questions

What is the IUPAC name of sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate?
The IUPAC name of sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate (CID 157303938) is sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate.
What is the SMILES notation for sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate?
The canonical SMILES for sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate is C.CC1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(O)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.CO.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=C(O)C(O)(c1ccccc1)C1CCCC1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C=O.[Na+].[OH-].
What is the InChIKey of sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate?
The InChIKey is SQDGJVTVSAQQBV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H28NO3.C19H26O3.2C18H25NO3.C13H16O3.C8H7NO4.C8H10O3S.C7H5NO4.2C7H8O3S.C5H11NO.CO2.CH4O.CH4.Na.2H2O/c2*1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-14-11-12-17(13-14)22-18(20)19(21,16-9-5-6-10-16)15-7-3-2-4-8-15;2*1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-7-3-5-8(6-4-7)12(9,10)11-2;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6-2-4-7(5-3-6)11(8,9)10;1-6-3-2-5(7)4-6;2-1-3;1-2;;;;/h2*3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3;2*2-4,7-8,15-16,21H,5-6,9-13H2,1H3;1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);2-4H,1H3,(H,10,11);3-6H,1-2H3;1-4H,(H,9,10);2*2-5H,1H3,(H,8,9,10);5,7H,2-4H2,1H3;;2H,1H3;1H4;;2*1H2/q2*+1;;;;;;;;;;;;;;+1;;/p-3.
What are the key properties of sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate?
sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate has a molecular weight of 2894.51 g/mol, XLogP of 16.85, 31 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate is sourced from PubChem (CID 157303938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).