2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C17H33NO7P+ — CID 177116250

IUPAC2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H32NO7P/c1-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18(2,3)4/h6-7,9-10,16,19H,5,8,11-15H2,1-4H3/p+1/b7-6-,10-9-
InChIKeyYEKFUVZQDMRFFR-HZJYTTRNSA-O
MW394.43 g/mol
LogP2.03
Rot. Bonds14

About 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 177116250) has the molecular formula C17H33NO7P+ and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID177116250
Molecular FormulaC17H33NO7P+
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H32NO7P/c1-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18(2,3)4/h6-7,9-10,16,19H,5,8,11-15H2,1-4H3/p+1/b7-6-,10-9-
InChIKeyYEKFUVZQDMRFFR-HZJYTTRNSA-O
XLogP2.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 153310854
2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90689420
2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 124519215
2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138152997
2-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313990
2-[hydroxy-[(2R)-2-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134720305
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
CID 165231632
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480474
2-[hydroxy-[3-icosanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138223926
2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138121373
2-[[3-dotriacontanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164502882

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 177116250) is 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YEKFUVZQDMRFFR-HZJYTTRNSA-O. The full InChI is InChI=1S/C17H32NO7P/c1-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18(2,3)4/h6-7,9-10,16,19H,5,8,11-15H2,1-4H3/p+1/b7-6-,10-9-.
What are the key properties of 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 394.43 g/mol, XLogP of 2.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 177116250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).