3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate

C29H61NO7S2 — CID 14498256

IUPAC3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
SMILESCOC(COCCCCCCCCCCCCC1CCCCC1)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C28H58NO4S.CH4O3S/c1-29(2,3)22-18-24-34(30,31)26-28(32-4)25-33-23-17-12-10-8-6-5-7-9-11-14-19-27-20-15-13-16-21-27;1-5(2,3)4/h27-28H,5-26H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRKNWGUFSDZLQII-UHFFFAOYSA-M
MW599.94 g/mol
LogP5.56
Rot. Bonds22

About 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate

3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate (PubChem CID 14498256) has the molecular formula C29H61NO7S2 and a molecular weight of 599.94 g/mol. Its IUPAC name is 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate.

Molecular Properties

Compound Name3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
PubChem CID14498256
Molecular FormulaC29H61NO7S2
Molecular Weight599.94 g/mol
Exact Mass599.39
IUPAC Name3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
SMILESCOC(COCCCCCCCCCCCCC1CCCCC1)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C28H58NO4S.CH4O3S/c1-29(2,3)22-18-24-34(30,31)26-28(32-4)25-33-23-17-12-10-8-6-5-7-9-11-14-19-27-20-15-13-16-21-27;1-5(2,3)4/h27-28H,5-26H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRKNWGUFSDZLQII-UHFFFAOYSA-M
XLogP5.56
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 55.56
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

methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
CID 14498230
methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
CID 14498258
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
CID 67913582
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
CID 10417538
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium
CID 57137744

Frequently Asked Questions

What is the IUPAC name of 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate?
The IUPAC name of 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate (CID 14498256) is 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate.
What is the SMILES notation for 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate?
The canonical SMILES for 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate is COC(COCCCCCCCCCCCCC1CCCCC1)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate?
The InChIKey is RKNWGUFSDZLQII-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58NO4S.CH4O3S/c1-29(2,3)22-18-24-34(30,31)26-28(32-4)25-33-23-17-12-10-8-6-5-7-9-11-14-19-27-20-15-13-16-21-27;1-5(2,3)4/h27-28H,5-26H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate?
3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate has a molecular weight of 599.94 g/mol, XLogP of 5.56, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate is sourced from PubChem (CID 14498256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).