[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium

C21H44NO4+ — CID 87185532

IUPAC[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OCCCCCCCCCCCCCCO
InChIInChI=1S/C21H43NO4/c1-22(2,3)19-20(18-21(24)25)26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-23/h20,23H,4-19H2,1-3H3/p+1
InChIKeyBAZVUCFNHWIELF-UHFFFAOYSA-O
MW374.59 g/mol
LogP4.23
Rot. Bonds19

About [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium

[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium (PubChem CID 87185532) has the molecular formula C21H44NO4+ and a molecular weight of 374.59 g/mol. Its IUPAC name is [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
PubChem CID87185532
Molecular FormulaC21H44NO4+
Molecular Weight374.59 g/mol
Exact Mass374.33
IUPAC Name[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OCCCCCCCCCCCCCCO
InChIInChI=1S/C21H43NO4/c1-22(2,3)19-20(18-21(24)25)26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-23/h20,23H,4-19H2,1-3H3/p+1
InChIKeyBAZVUCFNHWIELF-UHFFFAOYSA-O
XLogP4.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.23
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

(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[(2R)-3-carboxy-2-dec-9-enoxypropyl]-trimethylazanium
CID 175199559
[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
CID 174377031
[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium
CID 175291485
3-(3-hydroxypropoxy)pentanoic acid
CID 114988912
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
3-(2-hydroxyethoxy)pentanedioic acid
CID 87839314
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium (CID 87185532) is [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OCCCCCCCCCCCCCCO.
What is the InChIKey of [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium?
The InChIKey is BAZVUCFNHWIELF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO4/c1-22(2,3)19-20(18-21(24)25)26-17-15-13-11-9-7-5-4-6-8-10-12-14-16-23/h20,23H,4-19H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium?
[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium has a molecular weight of 374.59 g/mol, XLogP of 4.23, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium is sourced from PubChem (CID 87185532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).