[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium

C22H44NO4+ — CID 153367392

IUPAC[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27,18-21(25)26)19-23(2,3)4/h27H,5-19H2,1-4H3/p+1
InChIKeyIBYYUQFKKWGBNS-UHFFFAOYSA-O
MW386.60 g/mol
LogP4.56
Rot. Bonds18

About [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium

[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium (PubChem CID 153367392) has the molecular formula C22H44NO4+ and a molecular weight of 386.60 g/mol. Its IUPAC name is [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
PubChem CID153367392
Molecular FormulaC22H44NO4+
Molecular Weight386.60 g/mol
Exact Mass386.33
IUPAC Name[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27,18-21(25)26)19-23(2,3)4/h27H,5-19H2,1-4H3/p+1
InChIKeyIBYYUQFKKWGBNS-UHFFFAOYSA-O
XLogP4.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium
CID 154408562
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
3,3-diamino-4-oxononadecanoic acid
CID 118609165
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
CID 173362229

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium (CID 153367392) is [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium is CCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium?
The InChIKey is IBYYUQFKKWGBNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22(27,18-21(25)26)19-23(2,3)4/h27H,5-19H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium?
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium has a molecular weight of 386.60 g/mol, XLogP of 4.56, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium is sourced from PubChem (CID 153367392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).