2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium

C46H90N2O4+2 — CID 58763467

IUPAC2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H90N2O4/c1-9-11-13-23-29-42-33-35-46(34-27-21-20-24-30-43(46)41-52-51-40-37-48(6,7)8)45(44(42)31-25-14-12-10-2)32-26-19-17-15-16-18-22-28-38-49-50-39-36-47(3,4)5/h26,32-33,35,42-45H,9-25,27-31,34,36-41H2,1-8H3/q+2/b32-26-/t42?,43?,44?,45?,46-/m1/s1
InChIKeyVHKCBFJBQMXLKC-WJFPEUKBSA-N
MW735.24 g/mol
LogP11.90
Rot. Bonds30

About 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium

2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium (PubChem CID 58763467) has the molecular formula C46H90N2O4+2 and a molecular weight of 735.24 g/mol. Its IUPAC name is 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
PubChem CID58763467
Molecular FormulaC46H90N2O4+2
Molecular Weight735.24 g/mol
Exact Mass734.69
IUPAC Name2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H90N2O4/c1-9-11-13-23-29-42-33-35-46(34-27-21-20-24-30-43(46)41-52-51-40-37-48(6,7)8)45(44(42)31-25-14-12-10-2)32-26-19-17-15-16-18-22-28-38-49-50-39-36-47(3,4)5/h26,32-33,35,42-45H,9-25,27-31,34,36-41H2,1-8H3/q+2/b32-26-/t42?,43?,44?,45?,46-/m1/s1
InChIKeyVHKCBFJBQMXLKC-WJFPEUKBSA-N
XLogP11.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 511.90
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'}

Analyze 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(6R)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763452
3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
CID 23404577
3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
CID 59687713
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
CID 91411408
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
non-1-enylcyclopentane
CID 86065492
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
2-heptyl-1,1-dimethylcycloundecane
CID 174977900

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium (CID 58763467) is 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium is CCCCCCC1C=C[C@@]2(CCCCCCC2COOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
The InChIKey is VHKCBFJBQMXLKC-WJFPEUKBSA-N. The full InChI is InChI=1S/C46H90N2O4/c1-9-11-13-23-29-42-33-35-46(34-27-21-20-24-30-43(46)41-52-51-40-37-48(6,7)8)45(44(42)31-25-14-12-10-2)32-26-19-17-15-16-18-22-28-38-49-50-39-36-47(3,4)5/h26,32-33,35,42-45H,9-25,27-31,34,36-41H2,1-8H3/q+2/b32-26-/t42?,43?,44?,45?,46-/m1/s1.
What are the key properties of 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium?
2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium has a molecular weight of 735.24 g/mol, XLogP of 11.90, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 58763467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).