[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium

C23H40NO5+ — CID 156962922

IUPAC[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1ccc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)o1
InChIInChI=1S/C23H39NO5/c1-5-6-9-12-19-15-16-20(28-19)13-10-7-8-11-14-23(27)29-21(17-22(25)26)18-24(2,3)4/h15-16,21H,5-14,17-18H2,1-4H3/p+1
InChIKeyYNQYBLBCMVPVQI-UHFFFAOYSA-O
MW410.58 g/mol
LogP4.60
Rot. Bonds16

About [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium (PubChem CID 156962922) has the molecular formula C23H40NO5+ and a molecular weight of 410.58 g/mol. Its IUPAC name is [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
PubChem CID156962922
Molecular FormulaC23H40NO5+
Molecular Weight410.58 g/mol
Exact Mass410.29
IUPAC Name[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1ccc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)o1
InChIInChI=1S/C23H39NO5/c1-5-6-9-12-19-15-16-20(28-19)13-10-7-8-11-14-23(27)29-21(17-22(25)26)18-24(2,3)4/h15-16,21H,5-14,17-18H2,1-4H3/p+1
InChIKeyYNQYBLBCMVPVQI-UHFFFAOYSA-O
XLogP4.60
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.60
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'}

Analyze [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-carboxy-2-[7-(3-methyl-5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962928
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[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-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(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-[3-(3-methyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962906
[3-carboxy-2-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
CID 156962868
[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962904

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium (CID 156962922) is [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium is CCCCCc1ccc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)o1.
What is the InChIKey of [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The InChIKey is YNQYBLBCMVPVQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H39NO5/c1-5-6-9-12-19-15-16-20(28-19)13-10-7-8-11-14-23(27)29-21(17-22(25)26)18-24(2,3)4/h15-16,21H,5-14,17-18H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium has a molecular weight of 410.58 g/mol, XLogP of 4.60, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).