[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium

C26H52NO4+ — CID 156961147

IUPAC[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H51NO4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)26(30)31-24(18-25(28)29)19-27(6,7)8/h20-24H,9-19H2,1-8H3/p+1
InChIKeyHMCQEDBUNXULMS-UHFFFAOYSA-O
MW442.71 g/mol
LogP6.15
Rot. Bonds18

About [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium (PubChem CID 156961147) has the molecular formula C26H52NO4+ and a molecular weight of 442.71 g/mol. Its IUPAC name is [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
PubChem CID156961147
Molecular FormulaC26H52NO4+
Molecular Weight442.71 g/mol
Exact Mass442.39
IUPAC Name[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H51NO4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)26(30)31-24(18-25(28)29)19-27(6,7)8/h20-24H,9-19H2,1-8H3/p+1
InChIKeyHMCQEDBUNXULMS-UHFFFAOYSA-O
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
CID 53477824
[(2S)-3-carboxy-2-(2-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 174561752
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium (CID 156961147) is [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium is CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium?
The InChIKey is HMCQEDBUNXULMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51NO4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)26(30)31-24(18-25(28)29)19-27(6,7)8/h20-24H,9-19H2,1-8H3/p+1.
What are the key properties of [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium has a molecular weight of 442.71 g/mol, XLogP of 6.15, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).