trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide

C43H82INO4 — CID 10771666

IUPACtrimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[I-]
InChIInChI=1S/C43H82NO4.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-43(46)39-41(40-44(3,4)5)48-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyAIQMESIXONQFGH-LQDDAWAPSA-M
MW804.04 g/mol
LogP9.62
Rot. Bonds36

About trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide

trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide (PubChem CID 10771666) has the molecular formula C43H82INO4 and a molecular weight of 804.04 g/mol. Its IUPAC name is trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
PubChem CID10771666
Molecular FormulaC43H82INO4
Molecular Weight804.04 g/mol
Exact Mass803.53
IUPAC Nametrimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[I-]
InChIInChI=1S/C43H82NO4.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-43(46)39-41(40-44(3,4)5)48-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyAIQMESIXONQFGH-LQDDAWAPSA-M
XLogP9.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.04
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide with MolForge

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Related Compounds

trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide?
The IUPAC name of trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide (CID 10771666) is trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide?
The canonical SMILES for trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[I-].
What is the InChIKey of trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide?
The InChIKey is AIQMESIXONQFGH-LQDDAWAPSA-M. The full InChI is InChI=1S/C43H82NO4.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47-43(46)39-41(40-44(3,4)5)48-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,41H,6-19,24-40H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide?
trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide has a molecular weight of 804.04 g/mol, XLogP of 9.62, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide is sourced from PubChem (CID 10771666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).