[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium

C22H47NO6P+ — CID 173332015

IUPAC[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
SMILESCCCC(C)(C)OCCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H46NO6P/c1-7-15-22(2,3)27-16-13-11-9-8-10-12-14-17-28-30(26)29-20(18-21(24)25)19-23(4,5)6/h20,26H,7-19H2,1-6H3/p+1/t20?,30-/m0/s1
InChIKeyBCCSOBCMIYGQKM-QOWRFBDLSA-O
MW452.59 g/mol
LogP5.11
Rot. Bonds20

About [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium (PubChem CID 173332015) has the molecular formula C22H47NO6P+ and a molecular weight of 452.59 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
PubChem CID173332015
Molecular FormulaC22H47NO6P+
Molecular Weight452.59 g/mol
Exact Mass452.31
IUPAC Name[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
SMILESCCCC(C)(C)OCCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H46NO6P/c1-7-15-22(2,3)27-16-13-11-9-8-10-12-14-17-28-30(26)29-20(18-21(24)25)19-23(4,5)6/h20,26H,7-19H2,1-6H3/p+1/t20?,30-/m0/s1
InChIKeyBCCSOBCMIYGQKM-QOWRFBDLSA-O
XLogP5.11
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 57136936
[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173331971
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-[prop-1-enoxy(tetradecoxy)phosphoryl]oxypropyl]-trimethylazanium hydroxide
CID 173331984
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
CID 87185532
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium (CID 173332015) is [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium is CCCC(C)(C)OCCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium?
The InChIKey is BCCSOBCMIYGQKM-QOWRFBDLSA-O. The full InChI is InChI=1S/C22H46NO6P/c1-7-15-22(2,3)27-16-13-11-9-8-10-12-14-17-28-30(26)29-20(18-21(24)25)19-23(4,5)6/h20,26H,7-19H2,1-6H3/p+1/t20?,30-/m0/s1.
What are the key properties of [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium has a molecular weight of 452.59 g/mol, XLogP of 5.11, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 173332015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).