[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium

C27H48NO5+ — CID 156962920

IUPAC[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
SMILESCCCCCCCc1oc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C27H47NO5/c1-7-8-9-10-13-16-24-21(2)22(3)25(33-24)17-14-11-12-15-18-27(31)32-23(19-26(29)30)20-28(4,5)6/h23H,7-20H2,1-6H3/p+1
InChIKeyQSYNRUIUSDYKLH-UHFFFAOYSA-O
MW466.68 g/mol
LogP6.00
Rot. Bonds18

About [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium (PubChem CID 156962920) has the molecular formula C27H48NO5+ and a molecular weight of 466.68 g/mol. Its IUPAC name is [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
PubChem CID156962920
Molecular FormulaC27H48NO5+
Molecular Weight466.68 g/mol
Exact Mass466.35
IUPAC Name[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
SMILESCCCCCCCc1oc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C27H47NO5/c1-7-8-9-10-13-16-24-21(2)22(3)25(33-24)17-14-11-12-15-18-27(31)32-23(19-26(29)30)20-28(4,5)6/h23H,7-20H2,1-6H3/p+1
InChIKeyQSYNRUIUSDYKLH-UHFFFAOYSA-O
XLogP6.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 56.00
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-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
CID 156962892
[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962904
3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962929
[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-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962922
[(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
[3-carboxy-2-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
CID 156962868

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium (CID 156962920) is [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium is CCCCCCCc1oc(CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C.
What is the InChIKey of [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
The InChIKey is QSYNRUIUSDYKLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H47NO5/c1-7-8-9-10-13-16-24-21(2)22(3)25(33-24)17-14-11-12-15-18-27(31)32-23(19-26(29)30)20-28(4,5)6/h23H,7-20H2,1-6H3/p+1.
What are the key properties of [3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium has a molecular weight of 466.68 g/mol, XLogP of 6.00, 18 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-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).