2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

C45H89N2O4+ — CID 58763455

IUPAC2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCCN(C)C)C1CCCCCC
InChIInChI=1S/C45H89N2O4/c1-8-10-12-24-30-42-34-35-43(31-25-20-17-19-23-29-39-49-51-41-37-47(5,6)7)45(44(42)32-26-13-11-9-2)33-27-21-16-14-15-18-22-28-38-48-50-40-36-46(3)4/h27,33-35,42-45H,8-26,28-32,36-41H2,1-7H3/q+1/b33-27-/t42?,43-,44?,45?/m1/s1
InChIKeyMSRQCKVAGGIEAB-ROLOIZKYSA-N
MW722.22 g/mol
LogP12.14
Rot. Bonds37

About 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (PubChem CID 58763455) has the molecular formula C45H89N2O4+ and a molecular weight of 722.22 g/mol. Its IUPAC name is 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
PubChem CID58763455
Molecular FormulaC45H89N2O4+
Molecular Weight722.22 g/mol
Exact Mass721.68
IUPAC Name2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCCN(C)C)C1CCCCCC
InChIInChI=1S/C45H89N2O4/c1-8-10-12-24-30-42-34-35-43(31-25-20-17-19-23-29-39-49-51-41-37-47(5,6)7)45(44(42)32-26-13-11-9-2)33-27-21-16-14-15-18-22-28-38-48-50-40-36-46(3)4/h27,33-35,42-45H,8-26,28-32,36-41H2,1-7H3/q+1/b33-27-/t42?,43-,44?,45?/m1/s1
InChIKeyMSRQCKVAGGIEAB-ROLOIZKYSA-N
XLogP12.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-10-[(6R)-13-[2-(dimethylamino)ethylperoxymethyl]-3,4-dihexylspiro[5.7]tridec-1-en-5-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine
CID 57901294
2-[[(6S)-3,4-dihexyl-5-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 57901295
2-[[(6S)-4-hexyl-3-methyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 57901296
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
2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 58763459
2-[(Z)-10-[(2R)-2-[8-[2-(dimethylamino)ethylperoxy]octyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]peroxy-N,N-dimethylethanamine
CID 58763460
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
2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine
CID 58763464
2-[8-[(1R)-4,5-dihexyl-6-[(Z)-[2-[2-(trimethylazaniumyl)ethylperoxymethyl]cyclooctylidene]methyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 58763465
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
N',N'-dimethylpropane-1,3-diamine;4-[(Z)-10-hydroperoxydec-1-enyl]-3-(8-hydroperoxyoctyl)-5,6-dimethylcyclohexene
CID 91165426
2-[8-[(1R)-3,4-dihexyl-2-[10-[2-(trimethylazaniumyl)ethylperoxy]decyl]cyclohexyl]octylperoxy]ethyl-trimethylazanium;2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
CID 91278470

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (CID 58763455) is 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is CCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCCN(C)C)C1CCCCCC.
What is the InChIKey of 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
The InChIKey is MSRQCKVAGGIEAB-ROLOIZKYSA-N. The full InChI is InChI=1S/C45H89N2O4/c1-8-10-12-24-30-42-34-35-43(31-25-20-17-19-23-29-39-49-51-41-37-47(5,6)7)45(44(42)32-26-13-11-9-2)33-27-21-16-14-15-18-22-28-38-48-50-40-36-46(3)4/h27,33-35,42-45H,8-26,28-32,36-41H2,1-7H3/q+1/b33-27-/t42?,43-,44?,45?/m1/s1.
What are the key properties of 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?
2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium has a molecular weight of 722.22 g/mol, XLogP of 12.14, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R)-6-[(Z)-10-[2-(dimethylamino)ethylperoxy]dec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 58763455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).