[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide

C24H50NO7P — CID 173331984

IUPAC[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESCC=COP(=O)(OCCCCCCCCCCCCCC)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C24H48NO6P.H2O/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-30-32(28,29-19-7-2)31-23(21-24(26)27)22-25(3,4)5;/h7,19,23H,6,8-18,20-22H2,1-5H3;1H2
InChIKeyQFHSJIHCDVTGAQ-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.75
Rot. Bonds22

About [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide

[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 173331984) has the molecular formula C24H50NO7P and a molecular weight of 495.64 g/mol. Its IUPAC name is [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide
PubChem CID173331984
Molecular FormulaC24H50NO7P
Molecular Weight495.64 g/mol
Exact Mass495.33
IUPAC Name[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide
SMILESCC=COP(=O)(OCCCCCCCCCCCCCC)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C24H48NO6P.H2O/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-30-32(28,29-19-7-2)31-23(21-24(26)27)22-25(3,4)5;/h7,19,23H,6,8-18,20-22H2,1-5H3;1H2
InChIKeyQFHSJIHCDVTGAQ-UHFFFAOYSA-N
XLogP6.75
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 22408011
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[(2R)-3-carboxy-2-[hydroxy-[4-(3-methyl-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 67736603
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
dibutyl [(E)-prop-1-enyl] phosphate
CID 5372398
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
[(2R)-3-carboxy-2-dec-1-enoxypropyl]-trimethylazanium
CID 175445107
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 57136936
[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
CID 173332015

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide (CID 173331984) is [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide is CC=COP(=O)(OCCCCCCCCCCCCCC)OC(CC(=O)O)C[N+](C)(C)C.[OH-].
What is the InChIKey of [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide?
The InChIKey is QFHSJIHCDVTGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48NO6P.H2O/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-30-32(28,29-19-7-2)31-23(21-24(26)27)22-25(3,4)5;/h7,19,23H,6,8-18,20-22H2,1-5H3;1H2.
What are the key properties of [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide?
[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 495.64 g/mol, XLogP of 6.75, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 173331984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).