N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid

C23H55N2O3S+ — CID 174627285

IUPACN,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CN(C)C.CS(=O)(=O)O
InChIInChI=1S/C19H42N.C3H9N.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-4(2)3;1-5(2,3)4/h5-19H2,1-4H3;1-3H3;1H3,(H,2,3,4)/q+1;;
InChIKeyMSAXSNAWDWUXRK-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.86
Rot. Bonds15

About N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid

N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid (PubChem CID 174627285) has the molecular formula C23H55N2O3S+ and a molecular weight of 439.77 g/mol. Its IUPAC name is N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid.

Molecular Properties

Compound NameN,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
PubChem CID174627285
Molecular FormulaC23H55N2O3S+
Molecular Weight439.77 g/mol
Exact Mass439.39
IUPAC NameN,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CN(C)C.CS(=O)(=O)O
InChIInChI=1S/C19H42N.C3H9N.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-4(2)3;1-5(2,3)4/h5-19H2,1-4H3;1-3H3;1H3,(H,2,3,4)/q+1;;
InChIKeyMSAXSNAWDWUXRK-UHFFFAOYSA-N
XLogP5.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid?
The IUPAC name of N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid (CID 174627285) is N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid.
What is the SMILES notation for N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid?
The canonical SMILES for N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid is CCCCCCCCCCCCCCCC[N+](C)(C)C.CN(C)C.CS(=O)(=O)O.
What is the InChIKey of N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid?
The InChIKey is MSAXSNAWDWUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C3H9N.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-4(2)3;1-5(2,3)4/h5-19H2,1-4H3;1-3H3;1H3,(H,2,3,4)/q+1;;.
What are the key properties of N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid?
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid has a molecular weight of 439.77 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid is sourced from PubChem (CID 174627285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).