[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium

C21H36NO5+ — CID 156962904

IUPAC[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1oc(CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C21H35NO5/c1-7-8-9-10-18-15(2)16(3)19(27-18)11-12-21(25)26-17(13-20(23)24)14-22(4,5)6/h17H,7-14H2,1-6H3/p+1
InChIKeyGMRMNULNTDRNAM-UHFFFAOYSA-O
MW382.52 g/mol
LogP3.65
Rot. Bonds12

About [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium (PubChem CID 156962904) has the molecular formula C21H36NO5+ and a molecular weight of 382.52 g/mol. Its IUPAC name is [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
PubChem CID156962904
Molecular FormulaC21H36NO5+
Molecular Weight382.52 g/mol
Exact Mass382.26
IUPAC Name[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1oc(CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C21H35NO5/c1-7-8-9-10-18-15(2)16(3)19(27-18)11-12-21(25)26-17(13-20(23)24)14-22(4,5)6/h17H,7-14H2,1-6H3/p+1
InChIKeyGMRMNULNTDRNAM-UHFFFAOYSA-O
XLogP3.65
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962920
[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
CID 156962892
3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962929
[3-carboxy-2-[3-(3-methyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962906
[3-carboxy-2-[7-(3-methyl-5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962928
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962922
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium (CID 156962904) is [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium is CCCCCc1oc(CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C.
What is the InChIKey of [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium?
The InChIKey is GMRMNULNTDRNAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H35NO5/c1-7-8-9-10-18-15(2)16(3)19(27-18)11-12-21(25)26-17(13-20(23)24)14-22(4,5)6/h17H,7-14H2,1-6H3/p+1.
What are the key properties of [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium has a molecular weight of 382.52 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).