2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C13H30N2O7P+ — CID 87995106

IUPAC2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCN(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)C(=O)O
InChIInChI=1S/C13H29N2O7P/c1-5-6-7-8-14(12(11-16)13(17)18)22-23(19,20)21-10-9-15(2,3)4/h12,16H,5-11H2,1-4H3,(H-,17,18,19,20)/p+1/t12-/m1/s1
InChIKeyGQFHOAFISMSPSQ-GFCCVEGCSA-O
MW357.36 g/mol
LogP0.68
Rot. Bonds13

About 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87995106) has the molecular formula C13H30N2O7P+ and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87995106
Molecular FormulaC13H30N2O7P+
Molecular Weight357.36 g/mol
Exact Mass357.18
IUPAC Name2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCN(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)C(=O)O
InChIInChI=1S/C13H29N2O7P/c1-5-6-7-8-14(12(11-16)13(17)18)22-23(19,20)21-10-9-15(2,3)4/h12,16H,5-11H2,1-4H3,(H-,17,18,19,20)/p+1/t12-/m1/s1
InChIKeyGQFHOAFISMSPSQ-GFCCVEGCSA-O
XLogP0.68
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87995106) is 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCN(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)C(=O)O.
What is the InChIKey of 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GQFHOAFISMSPSQ-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H29N2O7P/c1-5-6-7-8-14(12(11-16)13(17)18)22-23(19,20)21-10-9-15(2,3)4/h12,16H,5-11H2,1-4H3,(H-,17,18,19,20)/p+1/t12-/m1/s1.
What are the key properties of 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 357.36 g/mol, XLogP of 0.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-carboxy-2-hydroxyethyl]-pentylamino]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87995106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).