[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

C73H118N2 — CID 87817311

IUPAC[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCC#CC1=C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)[N+](=[N-])C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)=C1CCCCCC
InChIInChI=1S/C73H118N2/c1-9-17-21-25-27-29-31-33-35-38-40-48-62(13-5)60-64(15-7)56-58-66-50-44-46-52-68(66)72-70(54-42-24-20-12-4)71(55-43-37-23-19-11-3)73(75(72)74)69-53-47-45-51-67(69)59-57-65(16-8)61-63(14-6)49-41-39-36-34-32-30-28-26-22-18-10-2/h44-47,50-53,60-61,64-65H,9-42,48-49,54,56-59H2,1-8H3
InChIKeyUBTVBBXYRJJGGT-UHFFFAOYSA-N
MW1023.76 g/mol
LogP24.40
Rot. Bonds46

About [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817311) has the molecular formula C73H118N2 and a molecular weight of 1023.76 g/mol. Its IUPAC name is [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817311
Molecular FormulaC73H118N2
Molecular Weight1023.76 g/mol
Exact Mass1022.93
IUPAC Name[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCC#CC1=C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)[N+](=[N-])C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)=C1CCCCCC
InChIInChI=1S/C73H118N2/c1-9-17-21-25-27-29-31-33-35-38-40-48-62(13-5)60-64(15-7)56-58-66-50-44-46-52-68(66)72-70(54-42-24-20-12-4)71(55-43-37-23-19-11-3)73(75(72)74)69-53-47-45-51-67(69)59-57-65(16-8)61-63(14-6)49-41-39-36-34-32-30-28-26-22-18-10-2/h44-47,50-53,60-61,64-65H,9-42,48-49,54,56-59H2,1-8H3
InChIKeyUBTVBBXYRJJGGT-UHFFFAOYSA-N
XLogP24.40
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.76
LogP ≤ 524.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820236
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium
CID 87819336
[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87819337
[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
CID 87818038
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87817311) is [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCC#CC1=C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)[N+](=[N-])C(c2ccccc2CCC(C=C(CC)CCCCCCCCCCCCC)CC)=C1CCCCCC.
What is the InChIKey of [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UBTVBBXYRJJGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H118N2/c1-9-17-21-25-27-29-31-33-35-38-40-48-62(13-5)60-64(15-7)56-58-66-50-44-46-52-68(66)72-70(54-42-24-20-12-4)71(55-43-37-23-19-11-3)73(75(72)74)69-53-47-45-51-67(69)59-57-65(16-8)61-63(14-6)49-41-39-36-34-32-30-28-26-22-18-10-2/h44-47,50-53,60-61,64-65H,9-42,48-49,54,56-59H2,1-8H3.
What are the key properties of [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1023.76 g/mol, XLogP of 24.40, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).