[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide

C54H88N2 — CID 87821210

IUPAC[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=C(CCCCC)C(CCCCCCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C54H88N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-38-48-40-36-42-50(46-48)53-51(43-32-11-7-3)52(44-34-31-16-14-10-6-2)54(56(53)55)49-41-35-39-47(45-49)37-12-8-4/h35-36,39-42,45-46H,5-34,37-38,43-44H2,1-4H3
InChIKeyVLMWGBUPPOQPQH-UHFFFAOYSA-N
MW765.31 g/mol
LogP18.50
Rot. Bonds36

About [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide

[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821210) has the molecular formula C54H88N2 and a molecular weight of 765.31 g/mol. Its IUPAC name is [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821210
Molecular FormulaC54H88N2
Molecular Weight765.31 g/mol
Exact Mass764.69
IUPAC Name[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=C(CCCCC)C(CCCCCCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C54H88N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-38-48-40-36-42-50(46-48)53-51(43-32-11-7-3)52(44-34-31-16-14-10-6-2)54(56(53)55)49-41-35-39-47(45-49)37-12-8-4/h35-36,39-42,45-46H,5-34,37-38,43-44H2,1-4H3
InChIKeyVLMWGBUPPOQPQH-UHFFFAOYSA-N
XLogP18.50
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 518.50
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

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818572
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87821210) is [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCc1cccc(C2=C(CCCCC)C(CCCCCCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is VLMWGBUPPOQPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-38-48-40-36-42-50(46-48)53-51(43-32-11-7-3)52(44-34-31-16-14-10-6-2)54(56(53)55)49-41-35-39-47(45-49)37-12-8-4/h35-36,39-42,45-46H,5-34,37-38,43-44H2,1-4H3.
What are the key properties of [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide?
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 765.31 g/mol, XLogP of 18.50, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).