[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium

C26H54NO3+ — CID 11059639

IUPAC[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)C[N+](C)(C)C
InChIInChI=1S/C26H54NO3/c1-6-8-10-12-14-15-17-19-21-24(20-18-16-13-11-9-7-2)26(29)30-23-25(28)22-27(3,4)5/h24-25,28H,6-23H2,1-5H3/q+1
InChIKeyIGBBESXXKUXQQA-UHFFFAOYSA-N
MW428.72 g/mol
LogP6.49
Rot. Bonds21

About [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium

[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium (PubChem CID 11059639) has the molecular formula C26H54NO3+ and a molecular weight of 428.72 g/mol. Its IUPAC name is [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
PubChem CID11059639
Molecular FormulaC26H54NO3+
Molecular Weight428.72 g/mol
Exact Mass428.41
IUPAC Name[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)C[N+](C)(C)C
InChIInChI=1S/C26H54NO3/c1-6-8-10-12-14-15-17-19-21-24(20-18-16-13-11-9-7-2)26(29)30-23-25(28)22-27(3,4)5/h24-25,28H,6-23H2,1-5H3/q+1
InChIKeyIGBBESXXKUXQQA-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
CID 91757308
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium (CID 11059639) is [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium is CCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)C[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium?
The InChIKey is IGBBESXXKUXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO3/c1-6-8-10-12-14-15-17-19-21-24(20-18-16-13-11-9-7-2)26(29)30-23-25(28)22-27(3,4)5/h24-25,28H,6-23H2,1-5H3/q+1.
What are the key properties of [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium?
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium has a molecular weight of 428.72 g/mol, XLogP of 6.49, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 11059639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).