methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium

C36H77NO7S2 — CID 14498230

IUPACmethanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCCCCCC[N+](C)(C)C)OC.CS(=O)(=O)[O-]
InChIInChI=1S/C35H74NO4S.CH4O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-40-33-35(39-5)34-41(37,38)32-29-26-23-20-18-21-24-27-30-36(2,3)4;1-5(2,3)4/h35H,6-34H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDJGICGMKMYCDCE-UHFFFAOYSA-M
MW700.15 g/mol
LogP8.68
Rot. Bonds33

About methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium

methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium (PubChem CID 14498230) has the molecular formula C36H77NO7S2 and a molecular weight of 700.15 g/mol. Its IUPAC name is methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium.

Molecular Properties

Compound Namemethanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
PubChem CID14498230
Molecular FormulaC36H77NO7S2
Molecular Weight700.15 g/mol
Exact Mass699.51
IUPAC Namemethanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCCCCCC[N+](C)(C)C)OC.CS(=O)(=O)[O-]
InChIInChI=1S/C35H74NO4S.CH4O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-40-33-35(39-5)34-41(37,38)32-29-26-23-20-18-21-24-27-30-36(2,3)4;1-5(2,3)4/h35H,6-34H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDJGICGMKMYCDCE-UHFFFAOYSA-M
XLogP8.68
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.15
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
CID 14498256
methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498262
methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
CID 14498258
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
CID 67913582
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium?
The IUPAC name of methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium (CID 14498230) is methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium.
What is the SMILES notation for methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium?
The canonical SMILES for methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCCCCCC[N+](C)(C)C)OC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium?
The InChIKey is DJGICGMKMYCDCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74NO4S.CH4O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-40-33-35(39-5)34-41(37,38)32-29-26-23-20-18-21-24-27-30-36(2,3)4;1-5(2,3)4/h35H,6-34H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium?
methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium has a molecular weight of 700.15 g/mol, XLogP of 8.68, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium is sourced from PubChem (CID 14498230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).