4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate

C14H25NO5S — CID 88621476

IUPAC4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate
SMILESC[N+](C)(C)CCCCO.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C7H18NO.C7H8O4S/c1-8(2,3)6-4-5-7-9;1-5-2-3-6(8)4-7(5)12(9,10)11/h9H,4-7H2,1-3H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyRMVUKIKDASOFSR-UHFFFAOYSA-M
MW319.42 g/mol
LogP1.07
Rot. Bonds5

About 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate

4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate (PubChem CID 88621476) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate
PubChem CID88621476
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate
SMILESC[N+](C)(C)CCCCO.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C7H18NO.C7H8O4S/c1-8(2,3)6-4-5-7-9;1-5-2-3-6(8)4-7(5)12(9,10)11/h9H,4-7H2,1-3H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyRMVUKIKDASOFSR-UHFFFAOYSA-M
XLogP1.07
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate?
The IUPAC name of 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate (CID 88621476) is 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate.
What is the SMILES notation for 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate?
The canonical SMILES for 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate is C[N+](C)(C)CCCCO.Cc1ccc(O)cc1S(=O)(=O)[O-].
What is the InChIKey of 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate?
The InChIKey is RMVUKIKDASOFSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18NO.C7H8O4S/c1-8(2,3)6-4-5-7-9;1-5-2-3-6(8)4-7(5)12(9,10)11/h9H,4-7H2,1-3H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate?
4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate has a molecular weight of 319.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate is sourced from PubChem (CID 88621476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).