azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate

C44H85NO8S — CID 141431293

IUPACazanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)(OS(=O)(=O)[O-])C(C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+]
InChIInChI=1S/C44H82O8S.H3N/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(45)50-42(3,4)44(7,52-53(47,48)49)43(5,6)51-41(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;/h22-25H,8-21,26-39H2,1-7H3,(H,47,48,49);1H3/b24-22-,25-23-;
InChIKeyOGFJPGGDGLAPCL-PBAYCENZSA-N
MW788.23 g/mol
LogP13.32
Rot. Bonds36

About azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate

azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate (PubChem CID 141431293) has the molecular formula C44H85NO8S and a molecular weight of 788.23 g/mol. Its IUPAC name is azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate.

Molecular Properties

Compound Nameazanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate
PubChem CID141431293
Molecular FormulaC44H85NO8S
Molecular Weight788.23 g/mol
Exact Mass787.60
IUPAC Nameazanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)(OS(=O)(=O)[O-])C(C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+]
InChIInChI=1S/C44H82O8S.H3N/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(45)50-42(3,4)44(7,52-53(47,48)49)43(5,6)51-41(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;/h22-25H,8-21,26-39H2,1-7H3,(H,47,48,49);1H3/b24-22-,25-23-;
InChIKeyOGFJPGGDGLAPCL-PBAYCENZSA-N
XLogP13.32
TPSA155.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.23
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate with MolForge

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Related Compounds

diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
CID 162353879
azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate
CID 171483688
tert-butyl (Z)-triacont-21-enoate
CID 132563275
sodium hexadec-9-enoyl sulfate
CID 173151539
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
disodium;propyl octadec-9-enoate;sulfate
CID 173063888
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
(1,1,1-trichloro-2-methylpropan-2-yl) (E)-dec-4-enoate
CID 173222058
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate?
The IUPAC name of azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate (CID 141431293) is azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate.
What is the SMILES notation for azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate?
The canonical SMILES for azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)(OS(=O)(=O)[O-])C(C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+].
What is the InChIKey of azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate?
The InChIKey is OGFJPGGDGLAPCL-PBAYCENZSA-N. The full InChI is InChI=1S/C44H82O8S.H3N/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(45)50-42(3,4)44(7,52-53(47,48)49)43(5,6)51-41(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;/h22-25H,8-21,26-39H2,1-7H3,(H,47,48,49);1H3/b24-22-,25-23-;.
What are the key properties of azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate?
azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate has a molecular weight of 788.23 g/mol, XLogP of 13.32, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate is sourced from PubChem (CID 141431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).