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

C87H178N4O8+4 — CID 91278470

IUPAC2-[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
SMILESCCCCCCC1C(C)C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C1/C=C\CCCCCCCCOOCC[N+](C)(C)C.CCCCCCC1CC[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(CCCCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H96N2O4.C41H82N2O4/c1-9-11-13-25-31-43-35-36-44(32-26-21-18-20-24-30-40-50-52-42-38-48(6,7)8)46(45(43)33-27-14-12-10-2)34-28-22-17-15-16-19-23-29-39-49-51-41-37-47(3,4)5;1-9-10-11-23-28-40-38(2)30-31-39(27-22-18-15-17-21-26-35-45-47-37-33-43(6,7)8)41(40)29-24-19-14-12-13-16-20-25-34-44-46-36-32-42(3,4)5/h43-46H,9-42H2,1-8H3;24,29-31,38-41H,9-23,25-28,32-37H2,1-8H3/q2*+2/b;29-24-/t43?,44-,45?,46?;38?,39-,40?,41?/m11/s1
InChIKeyBVLXCNOTYNRGGF-CNWUHWSYSA-N
MW1408.40 g/mol
LogP23.07
Rot. Bonds70

About 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

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 (PubChem CID 91278470) has the molecular formula C87H178N4O8+4 and a molecular weight of 1408.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91278470
Molecular FormulaC87H178N4O8+4
Molecular Weight1408.40 g/mol
Exact Mass1407.36
IUPAC Name2-[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
SMILESCCCCCCC1C(C)C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C1/C=C\CCCCCCCCOOCC[N+](C)(C)C.CCCCCCC1CC[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(CCCCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C46H96N2O4.C41H82N2O4/c1-9-11-13-25-31-43-35-36-44(32-26-21-18-20-24-30-40-50-52-42-38-48(6,7)8)46(45(43)33-27-14-12-10-2)34-28-22-17-15-16-19-23-29-39-49-51-41-37-47(3,4)5;1-9-10-11-23-28-40-38(2)30-31-39(27-22-18-15-17-21-26-35-45-47-37-33-43(6,7)8)41(40)29-24-19-14-12-13-16-20-25-34-44-46-36-32-42(3,4)5/h43-46H,9-42H2,1-8H3;24,29-31,38-41H,9-23,25-28,32-37H2,1-8H3/q2*+2/b;29-24-/t43?,44-,45?,46?;38?,39-,40?,41?/m11/s1
InChIKeyBVLXCNOTYNRGGF-CNWUHWSYSA-N
XLogP23.07
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds70
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.40
LogP ≤ 523.07
H-Bond Donors ≤ 50
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': '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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1C(C)C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C1/C=C\CCCCCCCCOOCC[N+](C)(C)C.CCCCCCC1CC[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(CCCCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 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?
The InChIKey is BVLXCNOTYNRGGF-CNWUHWSYSA-N. The full InChI is InChI=1S/C46H96N2O4.C41H82N2O4/c1-9-11-13-25-31-43-35-36-44(32-26-21-18-20-24-30-40-50-52-42-38-48(6,7)8)46(45(43)33-27-14-12-10-2)34-28-22-17-15-16-19-23-29-39-49-51-41-37-47(3,4)5;1-9-10-11-23-28-40-38(2)30-31-39(27-22-18-15-17-21-26-35-45-47-37-33-43(6,7)8)41(40)29-24-19-14-12-13-16-20-25-34-44-46-36-32-42(3,4)5/h43-46H,9-42H2,1-8H3;24,29-31,38-41H,9-23,25-28,32-37H2,1-8H3/q2*+2/b;29-24-/t43?,44-,45?,46?;38?,39-,40?,41?/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1408.40 g/mol, XLogP of 23.07, 70 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91278470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).