2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H51NO7P+ — CID 71777233

IUPAC2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/p+1/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1
InChIKeyLZFSTOPIZVUBCU-OOVUWCTJSA-O
MW568.71 g/mol
LogP5.59
Rot. Bonds23

About 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 71777233) has the molecular formula C30H51NO7P+ and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID71777233
Molecular FormulaC30H51NO7P+
Molecular Weight568.71 g/mol
Exact Mass568.34
IUPAC Name2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/p+1/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1
InChIKeyLZFSTOPIZVUBCU-OOVUWCTJSA-O
XLogP5.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71777232
[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118663527
2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87944746
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313628
2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175960848

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 71777233) is 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LZFSTOPIZVUBCU-OOVUWCTJSA-O. The full InChI is InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/p+1/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1.
What are the key properties of 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 568.71 g/mol, XLogP of 5.59, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71777233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).