4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate

C25H37NO5S — CID 138397797

IUPAC4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate
SMILESCc1c(C)c2c(c(C)c1[O-])CCC(C)(CC[N+](C)(C)C)O2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H29NO2.C7H8O3S/c1-12-13(2)17-15(14(3)16(12)20)8-9-18(4,21-17)10-11-19(5,6)7;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H2,1-7H3;2-5H,1H3,(H,8,9,10)
InChIKeyOCKUZZXXLQTSON-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.11
Rot. Bonds4

About 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate

4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate (PubChem CID 138397797) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate
PubChem CID138397797
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Name4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate
SMILESCc1c(C)c2c(c(C)c1[O-])CCC(C)(CC[N+](C)(C)C)O2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H29NO2.C7H8O3S/c1-12-13(2)17-15(14(3)16(12)20)8-9-18(4,21-17)10-11-19(5,6)7;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H2,1-7H3;2-5H,1H3,(H,8,9,10)
InChIKeyOCKUZZXXLQTSON-UHFFFAOYSA-N
XLogP4.11
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate?
The IUPAC name of 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate (CID 138397797) is 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate?
The canonical SMILES for 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate is Cc1c(C)c2c(c(C)c1[O-])CCC(C)(CC[N+](C)(C)C)O2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate?
The InChIKey is OCKUZZXXLQTSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.C7H8O3S/c1-12-13(2)17-15(14(3)16(12)20)8-9-18(4,21-17)10-11-19(5,6)7;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H2,1-7H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate?
4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate has a molecular weight of 463.64 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2,5,7,8-tetramethyl-2-[2-(trimethylazaniumyl)ethyl]-3,4-dihydrochromen-6-olate is sourced from PubChem (CID 138397797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).