[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium

C30H54NO5+ — CID 156962892

IUPAC[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1oc(CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C30H53NO5/c1-7-8-16-19-27-24(2)25(3)28(36-27)20-17-14-12-10-9-11-13-15-18-21-30(34)35-26(22-29(32)33)23-31(4,5)6/h26H,7-23H2,1-6H3/p+1
InChIKeyINKNPMLFCWTLJS-UHFFFAOYSA-O
MW508.76 g/mol
LogP7.17
Rot. Bonds21

About [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium (PubChem CID 156962892) has the molecular formula C30H54NO5+ and a molecular weight of 508.76 g/mol. Its IUPAC name is [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
PubChem CID156962892
Molecular FormulaC30H54NO5+
Molecular Weight508.76 g/mol
Exact Mass508.40
IUPAC Name[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
SMILESCCCCCc1oc(CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C30H53NO5/c1-7-8-16-19-27-24(2)25(3)28(36-27)20-17-14-12-10-9-11-13-15-18-21-30(34)35-26(22-29(32)33)23-31(4,5)6/h26H,7-23H2,1-6H3/p+1
InChIKeyINKNPMLFCWTLJS-UHFFFAOYSA-O
XLogP7.17
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 57.17
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-[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-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium (CID 156962892) is [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium is CCCCCc1oc(CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)c(C)c1C.
What is the InChIKey of [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium?
The InChIKey is INKNPMLFCWTLJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H53NO5/c1-7-8-16-19-27-24(2)25(3)28(36-27)20-17-14-12-10-9-11-13-15-18-21-30(34)35-26(22-29(32)33)23-31(4,5)6/h26H,7-23H2,1-6H3/p+1.
What are the key properties of [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium has a molecular weight of 508.76 g/mol, XLogP of 7.17, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).