2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

C46H90N2O4+2 — CID 58763465

IUPAC2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H90N2O4/c1-9-11-13-21-27-41-32-33-42(28-22-17-15-16-20-26-36-49-50-37-34-47(3,4)5)46(45(41)31-25-14-12-10-2)39-43-29-23-18-19-24-30-44(43)40-52-51-38-35-48(6,7)8/h32-33,39,41-42,44-46H,9-31,34-38,40H2,1-8H3/q+2/b43-39-/t41?,42-,44?,45?,46?/m1/s1
InChIKeyGYWQKFFXCOHWLJ-WFEGVBRKSA-N
MW735.24 g/mol
LogP11.90
Rot. Bonds30

About 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (PubChem CID 58763465) has the molecular formula C46H90N2O4+2 and a molecular weight of 735.24 g/mol. Its IUPAC name is 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
PubChem CID58763465
Molecular FormulaC46H90N2O4+2
Molecular Weight735.24 g/mol
Exact Mass734.69
IUPAC Name2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H90N2O4/c1-9-11-13-21-27-41-32-33-42(28-22-17-15-16-20-26-36-49-50-37-34-47(3,4)5)46(45(41)31-25-14-12-10-2)39-43-29-23-18-19-24-30-44(43)40-52-51-38-35-48(6,7)8/h32-33,39,41-42,44-46H,9-31,34-38,40H2,1-8H3/q+2/b43-39-/t41?,42-,44?,45?,46?/m1/s1
InChIKeyGYWQKFFXCOHWLJ-WFEGVBRKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (CID 58763465) is 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is CCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C2/CCCCCCC2COOCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The InChIKey is GYWQKFFXCOHWLJ-WFEGVBRKSA-N. The full InChI is InChI=1S/C46H90N2O4/c1-9-11-13-21-27-41-32-33-42(28-22-17-15-16-20-26-36-49-50-37-34-47(3,4)5)46(45(41)31-25-14-12-10-2)39-43-29-23-18-19-24-30-44(43)40-52-51-38-35-48(6,7)8/h32-33,39,41-42,44-46H,9-31,34-38,40H2,1-8H3/q+2/b43-39-/t41?,42-,44?,45?,46?/m1/s1.
What are the key properties of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]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-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 58763465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).