hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate

C25H47NO4S — CID 139953724

IUPAChydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H40NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,3)18-20;1-6-2-4-7(5-3-6)11(8,9)10/h20H,4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDRVVMBPPNFOTAD-UHFFFAOYSA-M
MW457.72 g/mol
LogP6.00
Rot. Bonds16

About hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate

hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate (PubChem CID 139953724) has the molecular formula C25H47NO4S and a molecular weight of 457.72 g/mol. Its IUPAC name is hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namehydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
PubChem CID139953724
Molecular FormulaC25H47NO4S
Molecular Weight457.72 g/mol
Exact Mass457.32
IUPAC Namehydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H40NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,3)18-20;1-6-2-4-7(5-3-6)11(8,9)10/h20H,4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDRVVMBPPNFOTAD-UHFFFAOYSA-M
XLogP6.00
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate?
The IUPAC name of hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate (CID 139953724) is hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate?
The canonical SMILES for hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCC[N+](C)(C)CO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate?
The InChIKey is DRVVMBPPNFOTAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,3)18-20;1-6-2-4-7(5-3-6)11(8,9)10/h20H,4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate?
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate has a molecular weight of 457.72 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).