2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H100N2O6P+ — CID 138179721

IUPAC2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54)/p+1
InChIKeyIQIIYVLWASZADV-UHFFFAOYSA-O
MW832.31 g/mol
LogP14.15
Rot. Bonds46

About 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138179721) has the molecular formula C48H100N2O6P+ and a molecular weight of 832.31 g/mol. Its IUPAC name is 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138179721
Molecular FormulaC48H100N2O6P+
Molecular Weight832.31 g/mol
Exact Mass831.73
IUPAC Name2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54)/p+1
InChIKeyIQIIYVLWASZADV-UHFFFAOYSA-O
XLogP14.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.31
LogP ≤ 514.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[hydroxy-[3-hydroxy-2-(nonadecanoylamino)heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039770
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732777
2-[hydroxy-[3-hydroxy-2-(tetradecanoylamino)hexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039530
2-[hydroxy-[3-hydroxy-2-(tridecanoylamino)hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138184887
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138266116
2-[[2-(decanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133040248
2-[[2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133039526
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138219271
2-[hydroxy-[3-hydroxy-2-(tetratetracontanoylamino)hexatriacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502021
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)pentadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134750534
2-[[2-(dotriacontanoylamino)-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138263473

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138179721) is 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IQIIYVLWASZADV-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54)/p+1.
What are the key properties of 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 832.31 g/mol, XLogP of 14.15, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138179721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).