lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)

C45H102LiN2O6S2+ — CID 160869131

IUPAClithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
SMILESC.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/2C21H46N.2CH4O3S.CH4.Li/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5(2,3)4;;/h2*5-21H2,1-4H3;2*1H3,(H,2,3,4);1H4;/q2*+1;;;;+1/p-2
InChIKeyFKMDGOARWLJKMN-UHFFFAOYSA-L
MW838.39 g/mol
LogP9.87
Rot. Bonds34

About lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)

lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium) (PubChem CID 160869131) has the molecular formula C45H102LiN2O6S2+ and a molecular weight of 838.39 g/mol. Its IUPAC name is lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium).

Molecular Properties

Compound Namelithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
PubChem CID160869131
Molecular FormulaC45H102LiN2O6S2+
Molecular Weight838.39 g/mol
Exact Mass837.73
IUPAC Namelithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
SMILESC.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/2C21H46N.2CH4O3S.CH4.Li/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5(2,3)4;;/h2*5-21H2,1-4H3;2*1H3,(H,2,3,4);1H4;/q2*+1;;;;+1/p-2
InChIKeyFKMDGOARWLJKMN-UHFFFAOYSA-L
XLogP9.87
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.39
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
CID 174627285
decyl(trimethyl)azanium;dodecyl sulfate
CID 87665882

Frequently Asked Questions

What is the IUPAC name of lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)?
The IUPAC name of lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium) (CID 160869131) is lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium).
What is the SMILES notation for lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)?
The canonical SMILES for lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium) is C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)?
The InChIKey is FKMDGOARWLJKMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H46N.2CH4O3S.CH4.Li/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5(2,3)4;;/h2*5-21H2,1-4H3;2*1H3,(H,2,3,4);1H4;/q2*+1;;;;+1/p-2.
What are the key properties of lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)?
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium) has a molecular weight of 838.39 g/mol, XLogP of 9.87, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium) is sourced from PubChem (CID 160869131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).