[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium

C25H52NO3+ — CID 10840196

IUPAC[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)22-24(27)23-26(2,3)4/h24,27H,5-23H2,1-4H3/q+1/t24-/m0/s1
InChIKeyBKEANMZMMDAVEP-DEOSSOPVSA-N
MW414.70 g/mol
LogP6.25
Rot. Bonds21

About [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium

[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium (PubChem CID 10840196) has the molecular formula C25H52NO3+ and a molecular weight of 414.70 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
PubChem CID10840196
Molecular FormulaC25H52NO3+
Molecular Weight414.70 g/mol
Exact Mass414.39
IUPAC Name[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)22-24(27)23-26(2,3)4/h24,27H,5-23H2,1-4H3/q+1/t24-/m0/s1
InChIKeyBKEANMZMMDAVEP-DEOSSOPVSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 56.25
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

[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
CID 10622113
octadecyl 3-hydroxydocosanoate
CID 139650749
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
dodecyl 3-hydroxybutanoate
CID 18955122
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
octadecyl 3,7-dihydroxyheptanoate
CID 174306119
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
nonyl 3-methylbutanoate
CID 5463914
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium (CID 10840196) is [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium?
The InChIKey is BKEANMZMMDAVEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)22-24(27)23-26(2,3)4/h24,27H,5-23H2,1-4H3/q+1/t24-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium?
[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium has a molecular weight of 414.70 g/mol, XLogP of 6.25, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 10840196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).