2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium

C46H88N2O4+2 — CID 58763461

IUPAC2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H88N2O4/c1-9-11-13-19-25-40-30-32-46(31-24-18-17-22-28-43(46)39-52-50-36-34-48(6,7)8)45(44(40)29-23-14-12-10-2)37-41-26-20-15-16-21-27-42(41)38-51-49-35-33-47(3,4)5/h30,32,37,40,42-45H,9-29,31,33-36,38-39H2,1-8H3/q+2/b41-37-/t40?,42?,43?,44?,45?,46-/m0/s1
InChIKeyRGUBGXQWLKUKTH-FJJNAEHHSA-N
MW733.22 g/mol
LogP11.51
Rot. Bonds23

About 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium

2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium (PubChem CID 58763461) has the molecular formula C46H88N2O4+2 and a molecular weight of 733.22 g/mol. Its IUPAC name is 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
PubChem CID58763461
Molecular FormulaC46H88N2O4+2
Molecular Weight733.22 g/mol
Exact Mass732.67
IUPAC Name2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H88N2O4/c1-9-11-13-19-25-40-30-32-46(31-24-18-17-22-28-43(46)39-52-50-36-34-48(6,7)8)45(44(40)29-23-14-12-10-2)37-41-26-20-15-16-21-27-42(41)38-51-49-35-33-47(3,4)5/h30,32,37,40,42-45H,9-29,31,33-36,38-39H2,1-8H3/q+2/b41-37-/t40?,42?,43?,44?,45?,46-/m0/s1
InChIKeyRGUBGXQWLKUKTH-FJJNAEHHSA-N
XLogP11.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 511.51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium (CID 58763461) is 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium is CCCCCCC1C=C[C@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The InChIKey is RGUBGXQWLKUKTH-FJJNAEHHSA-N. The full InChI is InChI=1S/C46H88N2O4/c1-9-11-13-19-25-40-30-32-46(31-24-18-17-22-28-43(46)39-52-50-36-34-48(6,7)8)45(44(40)29-23-14-12-10-2)37-41-26-20-15-16-21-27-42(41)38-51-49-35-33-47(3,4)5/h30,32,37,40,42-45H,9-29,31,33-36,38-39H2,1-8H3/q+2/b41-37-/t40?,42?,43?,44?,45?,46-/m0/s1.
What are the key properties of 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium has a molecular weight of 733.22 g/mol, XLogP of 11.51, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 58763461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).