(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride

C21H42ClNO4 — CID 173002992

IUPAC(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCl.[2H]C([2H])([2H])CCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H/t19-;/m1./s1/i1D3;
InChIKeyTWGWHMYOGIGWDM-KDVTVOGPSA-N
MW411.04 g/mol
LogP3.87
Rot. Bonds18

About (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride

(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 173002992) has the molecular formula C21H42ClNO4 and a molecular weight of 411.04 g/mol. Its IUPAC name is (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID173002992
Molecular FormulaC21H42ClNO4
Molecular Weight411.04 g/mol
Exact Mass410.30
IUPAC Name(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCl.[2H]C([2H])([2H])CCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H/t19-;/m1./s1/i1D3;
InChIKeyTWGWHMYOGIGWDM-KDVTVOGPSA-N
XLogP3.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.04
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R)-3-(16,16,16-trideuteriohexadecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002993
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
CID 131668305
[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
CID 169441256
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 173002992) is (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride is Cl.[2H]C([2H])([2H])CCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is TWGWHMYOGIGWDM-KDVTVOGPSA-N. The full InChI is InChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H/t19-;/m1./s1/i1D3;.
What are the key properties of (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride?
(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 411.04 g/mol, XLogP of 3.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 173002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).