[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium

C21H45NO6P+ — CID 57136936

IUPAC[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
SMILESCCCCCCC(C)OCCCCCCO[P@@](O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H44NO6P/c1-6-7-8-11-14-19(2)26-15-12-9-10-13-16-27-29(25)28-20(17-21(23)24)18-22(3,4)5/h19-20,25H,6-18H2,1-5H3/p+1/t19?,20?,29-/m1/s1
InChIKeyJXCJYUYCNOQYSB-XPWNFQNOSA-O
MW438.57 g/mol
LogP4.72
Rot. Bonds20

About [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium (PubChem CID 57136936) has the molecular formula C21H45NO6P+ and a molecular weight of 438.57 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
PubChem CID57136936
Molecular FormulaC21H45NO6P+
Molecular Weight438.57 g/mol
Exact Mass438.30
IUPAC Name[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
SMILESCCCCCCC(C)OCCCCCCO[P@@](O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H44NO6P/c1-6-7-8-11-14-19(2)26-15-12-9-10-13-16-27-29(25)28-20(17-21(23)24)18-22(3,4)5/h19-20,25H,6-18H2,1-5H3/p+1/t19?,20?,29-/m1/s1
InChIKeyJXCJYUYCNOQYSB-XPWNFQNOSA-O
XLogP4.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.72
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-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173331971
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-[hydroxy-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
CID 173332015
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
3-hexoxybutanoic acid
CID 43536148
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
[(2S)-3-carboxy-2-(2-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 174561752
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
1-octan-2-yloxydecane
CID 86220707

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium (CID 57136936) is [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium is CCCCCCC(C)OCCCCCCO[P@@](O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium?
The InChIKey is JXCJYUYCNOQYSB-XPWNFQNOSA-O. The full InChI is InChI=1S/C21H44NO6P/c1-6-7-8-11-14-19(2)26-15-12-9-10-13-16-27-29(25)28-20(17-21(23)24)18-22(3,4)5/h19-20,25H,6-18H2,1-5H3/p+1/t19?,20?,29-/m1/s1.
What are the key properties of [3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium has a molecular weight of 438.57 g/mol, XLogP of 4.72, 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(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 57136936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).