[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium

C19H38NO4+ — CID 131668305

IUPAC[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
SMILES[2H]C([2H])([2H])CCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1/i1D3
InChIKeyFUJLYHJROOYKRA-JCNGFBMWSA-O
MW347.53 g/mol
LogP4.00
Rot. Bonds16

About [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium (PubChem CID 131668305) has the molecular formula C19H38NO4+ and a molecular weight of 347.53 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
PubChem CID131668305
Molecular FormulaC19H38NO4+
Molecular Weight347.53 g/mol
Exact Mass347.30
IUPAC Name[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
SMILES[2H]C([2H])([2H])CCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1/i1D3
InChIKeyFUJLYHJROOYKRA-JCNGFBMWSA-O
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
CID 169441256
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002992
(3R)-3-(16,16,16-trideuteriohexadecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002993
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium (CID 131668305) is [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium is [2H]C([2H])([2H])CCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium?
The InChIKey is FUJLYHJROOYKRA-JCNGFBMWSA-O. The full InChI is InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1/i1D3.
What are the key properties of [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium has a molecular weight of 347.53 g/mol, XLogP of 4.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 131668305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).