(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid

C16H28NO4S+ — CID 88663235

IUPAC(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(C)C1CCC(O)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H20NO.C7H8O3S/c1-10(2,3)8-4-6-9(11)7-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyFCOWNQVKIMIEOR-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.24
Rot. Bonds2

About (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid

(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid (PubChem CID 88663235) has the molecular formula C16H28NO4S+ and a molecular weight of 330.47 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
PubChem CID88663235
Molecular FormulaC16H28NO4S+
Molecular Weight330.47 g/mol
Exact Mass330.17
IUPAC Name(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(C)C1CCC(O)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H20NO.C7H8O3S/c1-10(2,3)8-4-6-9(11)7-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyFCOWNQVKIMIEOR-UHFFFAOYSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid?
The IUPAC name of (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid (CID 88663235) is (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid?
The canonical SMILES for (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid is C[N+](C)(C)C1CCC(O)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid?
The InChIKey is FCOWNQVKIMIEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO.C7H8O3S/c1-10(2,3)8-4-6-9(11)7-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid?
(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid has a molecular weight of 330.47 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88663235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).