methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium

C31H67NO7S2 — CID 14498262

IUPACmethanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium
SMILESCOC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C30H64NO4S.CH4O3S/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-22-35-24-30(34-9)25-36(32,33)23-13-21-31(6,7)8;1-5(2,3)4/h26-30H,10-25H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHESJIBFWZWGHOF-UHFFFAOYSA-M
MW630.01 g/mol
LogP6.16
Rot. Bonds24

About methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium

methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium (PubChem CID 14498262) has the molecular formula C31H67NO7S2 and a molecular weight of 630.01 g/mol. Its IUPAC name is methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium.

Molecular Properties

Compound Namemethanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium
PubChem CID14498262
Molecular FormulaC31H67NO7S2
Molecular Weight630.01 g/mol
Exact Mass629.44
IUPAC Namemethanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium
SMILESCOC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C30H64NO4S.CH4O3S/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-22-35-24-30(34-9)25-36(32,33)23-13-21-31(6,7)8;1-5(2,3)4/h26-30H,10-25H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHESJIBFWZWGHOF-UHFFFAOYSA-M
XLogP6.16
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 56.16
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
3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
CID 14498256
methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
CID 14498258
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
3,7-dimethyloctyl methanesulfonate
CID 77230634
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
trimethyl(4-methylpentyl)azanium chloride
CID 86159928
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium?
The IUPAC name of methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium (CID 14498262) is methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium.
What is the SMILES notation for methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium?
The canonical SMILES for methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium is COC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)CS(=O)(=O)CCC[N+](C)(C)C.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium?
The InChIKey is HESJIBFWZWGHOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H64NO4S.CH4O3S/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-22-35-24-30(34-9)25-36(32,33)23-13-21-31(6,7)8;1-5(2,3)4/h26-30H,10-25H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium?
methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium has a molecular weight of 630.01 g/mol, XLogP of 6.16, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;3-[2-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)propyl]sulfonylpropyl-trimethylazanium is sourced from PubChem (CID 14498262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).