[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide

C92H156N2 — CID 87820056

IUPAC[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCCCC)cc(C2=CC(CCCC)=C(c3cc(C=CCCCCCCCCCCCCCCCC)cc(C=CCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C92H156N2/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-84-77-85(73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)80-89(79-84)91-83-88(76-15-10-5)92(94(91)93)90-81-86(74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)78-87(82-90)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4/h68-75,77-83H,6-67,76H2,1-5H3
InChIKeyDZUOJYHYXVMZDZ-UHFFFAOYSA-N
MW1290.27 g/mol
LogP33.22
Rot. Bonds69

About [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820056) has the molecular formula C92H156N2 and a molecular weight of 1290.27 g/mol. Its IUPAC name is [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87820056
Molecular FormulaC92H156N2
Molecular Weight1290.27 g/mol
Exact Mass1289.23
IUPAC Name[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCCCC)cc(C2=CC(CCCC)=C(c3cc(C=CCCCCCCCCCCCCCCCC)cc(C=CCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C92H156N2/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-84-77-85(73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)80-89(79-84)91-83-88(76-15-10-5)92(94(91)93)90-81-86(74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)78-87(82-90)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4/h68-75,77-83H,6-67,76H2,1-5H3
InChIKeyDZUOJYHYXVMZDZ-UHFFFAOYSA-N
XLogP33.22
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds69
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.27
LogP ≤ 533.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87819329
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821812
[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819308
[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818797
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide (CID 87820056) is [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCCCC)cc(C2=CC(CCCC)=C(c3cc(C=CCCCCCCCCCCCCCCCC)cc(C=CCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is DZUOJYHYXVMZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H156N2/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-84-77-85(73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)80-89(79-84)91-83-88(76-15-10-5)92(94(91)93)90-81-86(74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)78-87(82-90)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4/h68-75,77-83H,6-67,76H2,1-5H3.
What are the key properties of [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1290.27 g/mol, XLogP of 33.22, 69 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).