2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium

C42H80NO4+ — CID 163322081

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-/i3D3,4D3,5D3
InChIKeyKWVJHCQQUFDPLU-DSJICRCWSA-N
MW672.16 g/mol
LogP12.22
Rot. Bonds38

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium (PubChem CID 163322081) has the molecular formula C42H80NO4+ and a molecular weight of 672.16 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium
PubChem CID163322081
Molecular FormulaC42H80NO4+
Molecular Weight672.16 g/mol
Exact Mass671.66
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-/i3D3,4D3,5D3
InChIKeyKWVJHCQQUFDPLU-DSJICRCWSA-N
XLogP12.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
CID 123134314
[(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
CID 131757339
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate
CID 165279320
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate
CID 165187888
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-henicos-9-enoate
CID 88963739
[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138138046
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165248970
[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate
CID 138213841
[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
CID 165322961
[3-[(Z)-nonadec-9-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165291346
[2-pentacosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] hentriacontanoate
CID 165235203
[2-[(Z)-docos-13-enoyl]oxy-3-nonadecanoyloxypropyl] (Z)-tetracos-13-enoate
CID 165222699

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium (CID 163322081) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium?
The InChIKey is KWVJHCQQUFDPLU-DSJICRCWSA-N. The full InChI is InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-/i3D3,4D3,5D3.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium has a molecular weight of 672.16 g/mol, XLogP of 12.22, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium is sourced from PubChem (CID 163322081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).