2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C35H63NO8P+ — CID 134720543

IUPAC2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H62NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36(3,4)5)31-41-34(37)27-25-23-21-15-13-11-9-7-2/h8,10,12,14,16-17,21,23,33H,6-7,9,11,13,15,18-20,22,24-32H2,1-5H3/p+1/b10-8+,14-12+,17-16+,23-21+
InChIKeyBDOBCIZQBUXOMY-XYXBRACCSA-O
MW656.86 g/mol
LogP8.40
Rot. Bonds29

About 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134720543) has the molecular formula C35H63NO8P+ and a molecular weight of 656.86 g/mol. Its IUPAC name is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134720543
Molecular FormulaC35H63NO8P+
Molecular Weight656.86 g/mol
Exact Mass656.43
IUPAC Name2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H62NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36(3,4)5)31-41-34(37)27-25-23-21-15-13-11-9-7-2/h8,10,12,14,16-17,21,23,33H,6-7,9,11,13,15,18-20,22,24-32H2,1-5H3/p+1/b10-8+,14-12+,17-16+,23-21+
InChIKeyBDOBCIZQBUXOMY-XYXBRACCSA-O
XLogP8.40
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134757795
2-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134763194
2-[[(2S)-3-hexacosanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134730262
2-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134728645
2-[[(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134740644
2-[hydroxy-[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134783972
2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134778281
2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134759707
2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134775881
2-[[(2R)-2,3-bis[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313547
2-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732547
2-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134779772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134720543) is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BDOBCIZQBUXOMY-XYXBRACCSA-O. The full InChI is InChI=1S/C35H62NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36(3,4)5)31-41-34(37)27-25-23-21-15-13-11-9-7-2/h8,10,12,14,16-17,21,23,33H,6-7,9,11,13,15,18-20,22,24-32H2,1-5H3/p+1/b10-8+,14-12+,17-16+,23-21+.
What are the key properties of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 656.86 g/mol, XLogP of 8.40, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-undec-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134720543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).