2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium

C46H91NO7P+ — CID 170128496

IUPAC2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium
SMILESCNCCO[P+](=O)OCC(COC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H91NO7P/c1-36(2)18-12-20-38(5)22-14-24-40(7)26-16-28-42(9)32-45(48)51-34-44(35-53-55(50)52-31-30-47-11)54-46(49)33-43(10)29-17-27-41(8)25-15-23-39(6)21-13-19-37(3)4/h36-44,47H,12-35H2,1-11H3/q+1
InChIKeyDHUUKPKZQYLTCD-UHFFFAOYSA-N
MW801.21 g/mol
LogP13.28
Rot. Bonds38

About 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium

2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium (PubChem CID 170128496) has the molecular formula C46H91NO7P+ and a molecular weight of 801.21 g/mol. Its IUPAC name is 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium.

Molecular Properties

Compound Name2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium
PubChem CID170128496
Molecular FormulaC46H91NO7P+
Molecular Weight801.21 g/mol
Exact Mass800.65
IUPAC Name2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium
SMILESCNCCO[P+](=O)OCC(COC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H91NO7P/c1-36(2)18-12-20-38(5)22-14-24-40(7)26-16-28-42(9)32-45(48)51-34-44(35-53-55(50)52-31-30-47-11)54-46(49)33-43(10)29-17-27-41(8)25-15-23-39(6)21-13-19-37(3)4/h36-44,47H,12-35H2,1-11H3/q+1
InChIKeyDHUUKPKZQYLTCD-UHFFFAOYSA-N
XLogP13.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.21
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
CID 102215324
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 87081911
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 91547575
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
[(2R)-1-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylpentadecanoate
CID 131803710
[(2S)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131818713

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium?
The IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium (CID 170128496) is 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium.
What is the SMILES notation for 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium?
The canonical SMILES for 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium is CNCCO[P+](=O)OCC(COC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium?
The InChIKey is DHUUKPKZQYLTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO7P/c1-36(2)18-12-20-38(5)22-14-24-40(7)26-16-28-42(9)32-45(48)51-34-44(35-53-55(50)52-31-30-47-11)54-46(49)33-43(10)29-17-27-41(8)25-15-23-39(6)21-13-19-37(3)4/h36-44,47H,12-35H2,1-11H3/q+1.
What are the key properties of 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium?
2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium has a molecular weight of 801.21 g/mol, XLogP of 13.28, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium is sourced from PubChem (CID 170128496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).