3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate

C20H36N2O8 — CID 121454225

IUPAC3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C20H36N2O8/c1-21(2,3)13-15(11-17(23)24)29-19(27)9-7-8-10-20(28)30-16(12-18(25)26)14-22(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyHRBMYZXBMWKCIG-UHFFFAOYSA-N
MW432.51 g/mol
LogP-1.94
Rot. Bonds15

About 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 121454225) has the molecular formula C20H36N2O8 and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID121454225
Molecular FormulaC20H36N2O8
Molecular Weight432.51 g/mol
Exact Mass432.25
IUPAC Name3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C20H36N2O8/c1-21(2,3)13-15(11-17(23)24)29-19(27)9-7-8-10-20(28)30-16(12-18(25)26)14-22(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyHRBMYZXBMWKCIG-UHFFFAOYSA-N
XLogP-1.94
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

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-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
(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-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961794
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962734
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 121454225) is 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is HRBMYZXBMWKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O8/c1-21(2,3)13-15(11-17(23)24)29-19(27)9-7-8-10-20(28)30-16(12-18(25)26)14-22(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 432.51 g/mol, XLogP of -1.94, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 121454225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).