5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium

C90H144O36S6 — CID 159418442

IUPAC5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium
SMILESCCC(C)c1c(C)c(OC)c(O)c(S(=O)(=O)[O-])c1OC.CCC(C)c1c(OC)c(C)c(O)c(S(=O)(=O)[O-])c1OC.CCCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.CCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.6CH3/c1-6-8-10-12(16)15(22(17,18)19)14(21-5)11(9(3)7-2)13(10)20-4;1-6-8-10-11(9(3)7-2)14(21-5)15(22(17,18)19)12(16)13(10)20-4;1-6-8(3)10-12(19-4)9(7-2)11(15)14(13(10)20-5)21(16,17)18;1-6-8(3)10-9(7-2)12(19-4)11(15)14(13(10)20-5)21(16,17)18;1-6-7(2)9-11(18-4)8(3)10(14)13(12(9)19-5)20(15,16)17;1-6-7(2)9-8(3)11(18-4)10(14)13(12(9)19-5)20(15,16)17;;;;;;/h2*9,16H,6-8H2,1-5H3,(H,17,18,19);2*8,15H,6-7H2,1-5H3,(H,16,17,18);2*7,14H,6H2,1-5H3,(H,15,16,17);6*1H3/q;;;;;;6*+1/p-6
InChIKeyLPLPZKXPDBXELD-UHFFFAOYSA-H
MW1994.51 g/mol
LogP17.31
Rot. Bonds36

About 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium

5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium (PubChem CID 159418442) has the molecular formula C90H144O36S6 and a molecular weight of 1994.51 g/mol. Its IUPAC name is 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium.

Molecular Properties

Compound Name5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium
PubChem CID159418442
Molecular FormulaC90H144O36S6
Molecular Weight1994.51 g/mol
Exact Mass1992.78
IUPAC Name5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium
SMILESCCC(C)c1c(C)c(OC)c(O)c(S(=O)(=O)[O-])c1OC.CCC(C)c1c(OC)c(C)c(O)c(S(=O)(=O)[O-])c1OC.CCCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.CCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.6CH3/c1-6-8-10-12(16)15(22(17,18)19)14(21-5)11(9(3)7-2)13(10)20-4;1-6-8-10-11(9(3)7-2)14(21-5)15(22(17,18)19)12(16)13(10)20-4;1-6-8(3)10-12(19-4)9(7-2)11(15)14(13(10)20-5)21(16,17)18;1-6-8(3)10-9(7-2)12(19-4)11(15)14(13(10)20-5)21(16,17)18;1-6-7(2)9-11(18-4)8(3)10(14)13(12(9)19-5)20(15,16)17;1-6-7(2)9-8(3)11(18-4)10(14)13(12(9)19-5)20(15,16)17;;;;;;/h2*9,16H,6-8H2,1-5H3,(H,17,18,19);2*8,15H,6-7H2,1-5H3,(H,16,17,18);2*7,14H,6H2,1-5H3,(H,15,16,17);6*1H3/q;;;;;;6*+1/p-6
InChIKeyLPLPZKXPDBXELD-UHFFFAOYSA-H
XLogP17.31
TPSA575.34 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.51
LogP ≤ 517.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium?
The IUPAC name of 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium (CID 159418442) is 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium.
What is the SMILES notation for 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium?
The canonical SMILES for 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium is CCC(C)c1c(C)c(OC)c(O)c(S(=O)(=O)[O-])c1OC.CCC(C)c1c(OC)c(C)c(O)c(S(=O)(=O)[O-])c1OC.CCCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.CCc1c(O)c(S(=O)(=O)[O-])c(OC)c(C(C)CC)c1OC.CCc1c(OC)c(O)c(S(=O)(=O)[O-])c(OC)c1C(C)CC.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].
What is the InChIKey of 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium?
The InChIKey is LPLPZKXPDBXELD-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.6CH3/c1-6-8-10-12(16)15(22(17,18)19)14(21-5)11(9(3)7-2)13(10)20-4;1-6-8-10-11(9(3)7-2)14(21-5)15(22(17,18)19)12(16)13(10)20-4;1-6-8(3)10-12(19-4)9(7-2)11(15)14(13(10)20-5)21(16,17)18;1-6-8(3)10-9(7-2)12(19-4)11(15)14(13(10)20-5)21(16,17)18;1-6-7(2)9-11(18-4)8(3)10(14)13(12(9)19-5)20(15,16)17;1-6-7(2)9-8(3)11(18-4)10(14)13(12(9)19-5)20(15,16)17;;;;;;/h2*9,16H,6-8H2,1-5H3,(H,17,18,19);2*8,15H,6-7H2,1-5H3,(H,16,17,18);2*7,14H,6H2,1-5H3,(H,15,16,17);6*1H3/q;;;;;;6*+1/p-6.
What are the key properties of 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium?
5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium has a molecular weight of 1994.51 g/mol, XLogP of 17.31, 36 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium is sourced from PubChem (CID 159418442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).