2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H99N2O17P2+ — CID 52922106

IUPAC2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COP(=O)(O)OCC(N)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98N2O17P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(52)61-38-42(67-45(53)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-62-49-48(56)47(55)46(54)43(68-49)40-66-70(59,60)65-37-41(50)36-64-69(57,58)63-35-34-51(3,4)5/h41-43,46-49,54-56H,6-40,50H2,1-5H3,(H-,57,58,59,60)/p+1/t41?,42-,43-,46-,47?,48?,49+/m1/s1
InChIKeyDYUSAFAVUZQTAA-NQEFELGWSA-O
MW1050.28 g/mol
LogP8.53
Rot. Bonds47

About 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 52922106) has the molecular formula C49H99N2O17P2+ and a molecular weight of 1050.28 g/mol. Its IUPAC name is 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID52922106
Molecular FormulaC49H99N2O17P2+
Molecular Weight1050.28 g/mol
Exact Mass1049.64
IUPAC Name2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COP(=O)(O)OCC(N)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98N2O17P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(52)61-38-42(67-45(53)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-62-49-48(56)47(55)46(54)43(68-49)40-66-70(59,60)65-37-41(50)36-64-69(57,58)63-35-34-51(3,4)5/h41-43,46-49,54-56H,6-40,50H2,1-5H3,(H-,57,58,59,60)/p+1/t41?,42-,43-,46-,47?,48?,49+/m1/s1
InChIKeyDYUSAFAVUZQTAA-NQEFELGWSA-O
XLogP8.53
TPSA269.29 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001050.28
LogP ≤ 58.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10508530
2-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 129010139
2-[[(2R)-3-decanoyloxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313004
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 52922106) is 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COP(=O)(O)OCC(N)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DYUSAFAVUZQTAA-NQEFELGWSA-O. The full InChI is InChI=1S/C49H98N2O17P2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(52)61-38-42(67-45(53)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-62-49-48(56)47(55)46(54)43(68-49)40-66-70(59,60)65-37-41(50)36-64-69(57,58)63-35-34-51(3,4)5/h41-43,46-49,54-56H,6-40,50H2,1-5H3,(H-,57,58,59,60)/p+1/t41?,42-,43-,46-,47?,48?,49+/m1/s1.
What are the key properties of 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1050.28 g/mol, XLogP of 8.53, 47 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52922106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).