[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide

C22H48NO7P — CID 173332032

IUPAC[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
SMILESCCCCCCCC(CC)OCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C22H46NO6P.H2O/c1-6-8-9-10-12-15-20(7-2)27-16-13-11-14-17-28-30(26)29-21(18-22(24)25)19-23(3,4)5;/h20-21,26H,6-19H2,1-5H3;1H2/t20?,21?,30-;/m0./s1
InChIKeyVLKGNAIMESTACM-HGQVPEBFSA-N
MW469.60 g/mol
LogP4.94
Rot. Bonds21

About [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide

[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 173332032) has the molecular formula C22H48NO7P and a molecular weight of 469.60 g/mol. Its IUPAC name is [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
PubChem CID173332032
Molecular FormulaC22H48NO7P
Molecular Weight469.60 g/mol
Exact Mass469.32
IUPAC Name[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
SMILESCCCCCCCC(CC)OCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C22H46NO6P.H2O/c1-6-8-9-10-12-15-20(7-2)27-16-13-11-14-17-28-30(26)29-21(18-22(24)25)19-23(3,4)5;/h20-21,26H,6-19H2,1-5H3;1H2/t20?,21?,30-;/m0./s1
InChIKeyVLKGNAIMESTACM-HGQVPEBFSA-N
XLogP4.94
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 57136936
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173331971
[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
CID 173332015
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
CID 87369235
[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
CID 87185532
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide (CID 173332032) is [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide is CCCCCCCC(CC)OCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-].
What is the InChIKey of [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The InChIKey is VLKGNAIMESTACM-HGQVPEBFSA-N. The full InChI is InChI=1S/C22H46NO6P.H2O/c1-6-8-9-10-12-15-20(7-2)27-16-13-11-14-17-28-30(26)29-21(18-22(24)25)19-23(3,4)5;/h20-21,26H,6-19H2,1-5H3;1H2/t20?,21?,30-;/m0./s1.
What are the key properties of [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide?
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 469.60 g/mol, XLogP of 4.94, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 173332032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).