2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium

C44H72NO6+ — CID 11377543

IUPAC2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C44H72NO6/c1-45(2,3)36-42(51-44(47)33-25-15-11-7-5-9-13-17-27-35-49-38-41-30-22-19-23-31-41)39-50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-28-20-18-21-29-40/h18-23,28-31,42H,4-17,24-27,32-39H2,1-3H3/q+1
InChIKeyJHSKIWWFNAMINI-UHFFFAOYSA-N
MW711.06 g/mol
LogP10.38
Rot. Bonds33

About 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium

2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium (PubChem CID 11377543) has the molecular formula C44H72NO6+ and a molecular weight of 711.06 g/mol. Its IUPAC name is 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
PubChem CID11377543
Molecular FormulaC44H72NO6+
Molecular Weight711.06 g/mol
Exact Mass710.54
IUPAC Name2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C44H72NO6/c1-45(2,3)36-42(51-44(47)33-25-15-11-7-5-9-13-17-27-35-49-38-41-30-22-19-23-31-41)39-50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-28-20-18-21-29-40/h18-23,28-31,42H,4-17,24-27,32-39H2,1-3H3/q+1
InChIKeyJHSKIWWFNAMINI-UHFFFAOYSA-N
XLogP10.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.06
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 23256288
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
methyl 8-phenylmethoxyoctanoate
CID 562206
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium?
The IUPAC name of 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium (CID 11377543) is 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium.
What is the SMILES notation for 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium?
The canonical SMILES for 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium is C[N+](C)(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium?
The InChIKey is JHSKIWWFNAMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72NO6/c1-45(2,3)36-42(51-44(47)33-25-15-11-7-5-9-13-17-27-35-49-38-41-30-22-19-23-31-41)39-50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-28-20-18-21-29-40/h18-23,28-31,42H,4-17,24-27,32-39H2,1-3H3/q+1.
What are the key properties of 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium?
2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium has a molecular weight of 711.06 g/mol, XLogP of 10.38, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium is sourced from PubChem (CID 11377543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).