(3-carboxy-2-tridecoxypropyl)-trimethylazanium

C20H42NO3+ — CID 22407177

IUPAC(3-carboxy-2-tridecoxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCOC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-19(17-20(22)23)18-21(2,3)4/h19H,5-18H2,1-4H3/p+1
InChIKeyPLHNYSBEPHGYDS-UHFFFAOYSA-O
MW344.56 g/mol
LogP4.86
Rot. Bonds17

About (3-carboxy-2-tridecoxypropyl)-trimethylazanium

(3-carboxy-2-tridecoxypropyl)-trimethylazanium (PubChem CID 22407177) has the molecular formula C20H42NO3+ and a molecular weight of 344.56 g/mol. Its IUPAC name is (3-carboxy-2-tridecoxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-tridecoxypropyl)-trimethylazanium
PubChem CID22407177
Molecular FormulaC20H42NO3+
Molecular Weight344.56 g/mol
Exact Mass344.32
IUPAC Name(3-carboxy-2-tridecoxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCOC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-19(17-20(22)23)18-21(2,3)4/h19H,5-18H2,1-4H3/p+1
InChIKeyPLHNYSBEPHGYDS-UHFFFAOYSA-O
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(14-hydroxytetradecoxy)propyl]-trimethylazanium
CID 87185532
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
[(2R)-3-carboxy-2-dec-9-enoxypropyl]-trimethylazanium
CID 175199559
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 57136936
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-tridecoxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-tridecoxypropyl)-trimethylazanium (CID 22407177) is (3-carboxy-2-tridecoxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-tridecoxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-tridecoxypropyl)-trimethylazanium is CCCCCCCCCCCCCOC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-tridecoxypropyl)-trimethylazanium?
The InChIKey is PLHNYSBEPHGYDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-19(17-20(22)23)18-21(2,3)4/h19H,5-18H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-tridecoxypropyl)-trimethylazanium?
(3-carboxy-2-tridecoxypropyl)-trimethylazanium has a molecular weight of 344.56 g/mol, XLogP of 4.86, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-tridecoxypropyl)-trimethylazanium is sourced from PubChem (CID 22407177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).