(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium

C8H18NO5S+ — CID 5071776

IUPAC(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OS(C)(=O)=O
InChIInChI=1S/C8H17NO5S/c1-9(2,3)6-7(5-8(10)11)14-15(4,12)13/h7H,5-6H2,1-4H3/p+1
InChIKeyLYVAHVJXBSPAKI-UHFFFAOYSA-O
MW240.30 g/mol
LogP-0.49
Rot. Bonds6

About (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium

(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium (PubChem CID 5071776) has the molecular formula C8H18NO5S+ and a molecular weight of 240.30 g/mol. Its IUPAC name is (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
PubChem CID5071776
Molecular FormulaC8H18NO5S+
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OS(C)(=O)=O
InChIInChI=1S/C8H17NO5S/c1-9(2,3)6-7(5-8(10)11)14-15(4,12)13/h7H,5-6H2,1-4H3/p+1
InChIKeyLYVAHVJXBSPAKI-UHFFFAOYSA-O
XLogP-0.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
CID 85295378
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
CID 87882387
[(2R)-3-carboxy-2-nitrosooxypropyl]-trimethylazanium
CID 11345811
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
CID 174377031

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium (CID 5071776) is (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OS(C)(=O)=O.
What is the InChIKey of (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium?
The InChIKey is LYVAHVJXBSPAKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO5S/c1-9(2,3)6-7(5-8(10)11)14-15(4,12)13/h7H,5-6H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium?
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium has a molecular weight of 240.30 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium is sourced from PubChem (CID 5071776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).