dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate

C24H45NO4S — CID 139954947

IUPACdodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H38NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,4-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHVLVVYDHRSXLET-UHFFFAOYSA-M
MW443.69 g/mol
LogP5.27
Rot. Bonds15

About dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate

dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 139954947) has the molecular formula C24H45NO4S and a molecular weight of 443.69 g/mol. Its IUPAC name is dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
PubChem CID139954947
Molecular FormulaC24H45NO4S
Molecular Weight443.69 g/mol
Exact Mass443.31
IUPAC Namedodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H38NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,4-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHVLVVYDHRSXLET-UHFFFAOYSA-M
XLogP5.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.69
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547

Frequently Asked Questions

What is the IUPAC name of dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate (CID 139954947) is dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCC[N+](C)(C)CCCO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is HVLVVYDHRSXLET-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,4-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 443.69 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139954947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).