4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate

C34H65NO4S — CID 139956588

IUPAC4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H58NO.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h29H,4-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGSPBAIZNZBTNAL-UHFFFAOYSA-M
MW583.96 g/mol
LogP9.17
Rot. Bonds25

About 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate

4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate (PubChem CID 139956588) has the molecular formula C34H65NO4S and a molecular weight of 583.96 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
PubChem CID139956588
Molecular FormulaC34H65NO4S
Molecular Weight583.96 g/mol
Exact Mass583.46
IUPAC Name4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H58NO.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h29H,4-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGSPBAIZNZBTNAL-UHFFFAOYSA-M
XLogP9.17
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.96
LogP ≤ 59.17
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

hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate (CID 139956588) is 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate is CCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate?
The InChIKey is GSPBAIZNZBTNAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H58NO.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h29H,4-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate?
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate has a molecular weight of 583.96 g/mol, XLogP of 9.17, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139956588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).