[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide

C21H46NO7P — CID 173331971

IUPAC[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
SMILESCCC(C)CCOCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H44NO6P.H2O/c1-6-19(2)13-16-26-14-11-9-7-8-10-12-15-27-29(25)28-20(17-21(23)24)18-22(3,4)5;/h19-20,25H,6-18H2,1-5H3;1H2/t19?,20?,29-;/m0./s1
InChIKeyYKWIRIDZQZIVTQ-ZRQOURKHSA-N
MW455.57 g/mol
LogP4.40
Rot. Bonds20

About [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide

[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 173331971) has the molecular formula C21H46NO7P and a molecular weight of 455.57 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

Compound Name[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
PubChem CID173331971
Molecular FormulaC21H46NO7P
Molecular Weight455.57 g/mol
Exact Mass455.30
IUPAC Name[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide
SMILESCCC(C)CCOCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H44NO6P.H2O/c1-6-19(2)13-16-26-14-11-9-7-8-10-12-15-27-29(25)28-20(17-21(23)24)18-22(3,4)5;/h19-20,25H,6-18H2,1-5H3;1H2/t19?,20?,29-;/m0./s1
InChIKeyYKWIRIDZQZIVTQ-ZRQOURKHSA-N
XLogP4.40
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.40
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(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-[9-(2-methylpentan-2-yloxy)nonoxy]phosphanyl]oxypropyl]-trimethylazanium
CID 173332015
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[(2S)-3-carboxy-2-(2-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 174561752
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The IUPAC name of [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide (CID 173331971) is [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide.
What is the SMILES notation for [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The canonical SMILES for [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide is CCC(C)CCOCCCCCCCCO[P@](O)OC(CC(=O)O)C[N+](C)(C)C.[OH-].
What is the InChIKey of [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide?
The InChIKey is YKWIRIDZQZIVTQ-ZRQOURKHSA-N. The full InChI is InChI=1S/C21H44NO6P.H2O/c1-6-19(2)13-16-26-14-11-9-7-8-10-12-15-27-29(25)28-20(17-21(23)24)18-22(3,4)5;/h19-20,25H,6-18H2,1-5H3;1H2/t19?,20?,29-;/m0./s1.
What are the key properties of [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide?
[3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 455.57 g/mol, XLogP of 4.40, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[hydroxy-[8-(3-methylpentoxy)octoxy]phosphanyl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 173331971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).