2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride

C34H69ClNO8P — CID 165429905

IUPAC2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C34H69NO8P.ClH/c1-7-10-12-14-16-18-20-22-24-26-33(36)39-30-32(31-42-44(38,40-9-3)41-29-28-35(4,5)6)43-34(37)27-25-23-21-19-17-15-13-11-8-2;/h32H,7-31H2,1-6H3;1H/q+1;/p-1
InChIKeyQWVQEMZYQQUQCH-UHFFFAOYSA-M
MW686.35 g/mol
LogP6.17
Rot. Bonds32

About 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride

2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride (PubChem CID 165429905) has the molecular formula C34H69ClNO8P and a molecular weight of 686.35 g/mol. Its IUPAC name is 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
PubChem CID165429905
Molecular FormulaC34H69ClNO8P
Molecular Weight686.35 g/mol
Exact Mass685.44
IUPAC Name2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C34H69NO8P.ClH/c1-7-10-12-14-16-18-20-22-24-26-33(36)39-30-32(31-42-44(38,40-9-3)41-29-28-35(4,5)6)43-34(37)27-25-23-21-19-17-15-13-11-8-2;/h32H,7-31H2,1-6H3;1H/q+1;/p-1
InChIKeyQWVQEMZYQQUQCH-UHFFFAOYSA-M
XLogP6.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 11700608
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647624
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647625
2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 169068792
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313566
2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313763
2-[(3-heptadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384090
2-[[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922415
2-[(2-hexadecanoyloxy-3-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313707
2-[hydroxy-[(2S)-2-nonanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640244
2-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923414

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride (CID 165429905) is 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride is CCCCCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride?
The InChIKey is QWVQEMZYQQUQCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H69NO8P.ClH/c1-7-10-12-14-16-18-20-22-24-26-33(36)39-30-32(31-42-44(38,40-9-3)41-29-28-35(4,5)6)43-34(37)27-25-23-21-19-17-15-13-11-8-2;/h32H,7-31H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride?
2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride has a molecular weight of 686.35 g/mol, XLogP of 6.17, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 165429905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).