6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium

C59H108N3O4+3 — CID 155767426

IUPAC6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium
SMILESCCCCCC[N+](C)(C)CCCCCCOc1cc(/C=C/c2cc(OCCCCCC[N+](C)(C)CCCCCC)cc(OCCCCCC[N+](C)(C)CCCCCC)c2)cc(OCCC)c1
InChIInChI=1S/C59H108N3O4/c1-11-15-18-27-38-60(5,6)41-30-21-24-33-45-64-57-49-54(48-56(52-57)63-44-14-4)36-37-55-50-58(65-46-34-25-22-31-42-61(7,8)39-28-19-16-12-2)53-59(51-55)66-47-35-26-23-32-43-62(9,10)40-29-20-17-13-3/h36-37,48-53H,11-35,38-47H2,1-10H3/q+3/b37-36+
InChIKeyGLNRIUHRVWQOQX-BSRQYYOTSA-N
MW923.53 g/mol
LogP15.43
Rot. Bonds44

About 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium

6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium (PubChem CID 155767426) has the molecular formula C59H108N3O4+3 and a molecular weight of 923.53 g/mol. Its IUPAC name is 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium.

Molecular Properties

Compound Name6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium
PubChem CID155767426
Molecular FormulaC59H108N3O4+3
Molecular Weight923.53 g/mol
Exact Mass922.83
IUPAC Name6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium
SMILESCCCCCC[N+](C)(C)CCCCCCOc1cc(/C=C/c2cc(OCCCCCC[N+](C)(C)CCCCCC)cc(OCCCCCC[N+](C)(C)CCCCCC)c2)cc(OCCC)c1
InChIInChI=1S/C59H108N3O4/c1-11-15-18-27-38-60(5,6)41-30-21-24-33-45-64-57-49-54(48-56(52-57)63-44-14-4)36-37-55-50-58(65-46-34-25-22-31-42-61(7,8)39-28-19-16-12-2)53-59(51-55)66-47-35-26-23-32-43-62(9,10)40-29-20-17-13-3/h36-37,48-53H,11-35,38-47H2,1-10H3/q+3/b37-36+
InChIKeyGLNRIUHRVWQOQX-BSRQYYOTSA-N
XLogP15.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.53
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium
CID 166589948
1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
CID 101408171
3,5-didodecoxybenzaldehyde
CID 23127431
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
1,3,5-tributoxybenzene
CID 15933337
lithium;dimethyl(dioctadecyl)azanium;hydride
CID 174571787
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium?
The IUPAC name of 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium (CID 155767426) is 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium.
What is the SMILES notation for 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium?
The canonical SMILES for 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium is CCCCCC[N+](C)(C)CCCCCCOc1cc(/C=C/c2cc(OCCCCCC[N+](C)(C)CCCCCC)cc(OCCCCCC[N+](C)(C)CCCCCC)c2)cc(OCCC)c1.
What is the InChIKey of 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium?
The InChIKey is GLNRIUHRVWQOQX-BSRQYYOTSA-N. The full InChI is InChI=1S/C59H108N3O4/c1-11-15-18-27-38-60(5,6)41-30-21-24-33-45-64-57-49-54(48-56(52-57)63-44-14-4)36-37-55-50-58(65-46-34-25-22-31-42-61(7,8)39-28-19-16-12-2)53-59(51-55)66-47-35-26-23-32-43-62(9,10)40-29-20-17-13-3/h36-37,48-53H,11-35,38-47H2,1-10H3/q+3/b37-36+.
What are the key properties of 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium?
6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium has a molecular weight of 923.53 g/mol, XLogP of 15.43, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium is sourced from PubChem (CID 155767426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).