2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium

C48H97NO7P+ — CID 125121088

IUPAC2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCC[C@H](C)CCCCCCC[C@H](C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)CC(=O)C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C48H96NO7P/c1-39(2)22-18-26-41(5)24-16-14-13-15-17-25-45(9)35-48(51)54-37-46(38-56-57(52,53)55-33-32-49(10,11)12)36-47(50)34-44(8)31-21-30-43(7)29-20-28-42(6)27-19-23-40(3)4/h39-46H,13-38H2,1-12H3/p+1/t41-,42-,43-,44-,45+,46-/m1/s1
InChIKeyMCQUNSGKFVLGIP-MDZNMDKWSA-O
MW831.28 g/mol
LogP13.63
Rot. Bonds39

About 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 125121088) has the molecular formula C48H97NO7P+ and a molecular weight of 831.28 g/mol. Its IUPAC name is 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID125121088
Molecular FormulaC48H97NO7P+
Molecular Weight831.28 g/mol
Exact Mass830.70
IUPAC Name2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCC[C@H](C)CCCCCCC[C@H](C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)CC(=O)C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C48H96NO7P/c1-39(2)22-18-26-41(5)24-16-14-13-15-17-25-45(9)35-48(51)54-37-46(38-56-57(52,53)55-33-32-49(10,11)12)36-47(50)34-44(8)31-21-30-43(7)29-20-28-42(6)27-19-23-40(3)4/h39-46H,13-38H2,1-12H3/p+1/t41-,42-,43-,44-,45+,46-/m1/s1
InChIKeyMCQUNSGKFVLGIP-MDZNMDKWSA-O
XLogP13.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 513.63
H-Bond Donors ≤ 51
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'}

Analyze 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 25031735
2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 176967702
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727317
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047772
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175045939
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047774

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 125121088) is 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium is CC(C)CCC[C@H](C)CCCCCCC[C@H](C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)CC(=O)C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MCQUNSGKFVLGIP-MDZNMDKWSA-O. The full InChI is InChI=1S/C48H96NO7P/c1-39(2)22-18-26-41(5)24-16-14-13-15-17-25-45(9)35-48(51)54-37-46(38-56-57(52,53)55-33-32-49(10,11)12)36-47(50)34-44(8)31-21-30-43(7)29-20-28-42(6)27-19-23-40(3)4/h39-46H,13-38H2,1-12H3/p+1/t41-,42-,43-,44-,45+,46-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.28 g/mol, XLogP of 13.63, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 125121088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).