[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C39H58N2 — CID 87816978

IUPAC[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C39H58N2/c1-5-9-13-15-16-18-21-33-26-30-35(31-27-33)39-37(23-19-14-10-6-2)36(22-17-11-7-3)38(41(39)40)34-28-24-32(25-29-34)20-12-8-4/h24-31H,5-23H2,1-4H3
InChIKeyUXAOQDSUQBREPT-UHFFFAOYSA-N
MW554.91 g/mol
LogP12.65
Rot. Bonds21

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

[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87816978) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87816978
Molecular FormulaC39H58N2
Molecular Weight554.91 g/mol
Exact Mass554.46
IUPAC Name[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C39H58N2/c1-5-9-13-15-16-18-21-33-26-30-35(31-27-33)39-37(23-19-14-10-6-2)36(22-17-11-7-3)38(41(39)40)34-28-24-32(25-29-34)20-12-8-4/h24-31H,5-23H2,1-4H3
InChIKeyUXAOQDSUQBREPT-UHFFFAOYSA-N
XLogP12.65
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 512.65
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-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
CID 87821216
[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87821849
[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166658
[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821563
bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87820719
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[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-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87816978) is [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.
What is the InChIKey of [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UXAOQDSUQBREPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-5-9-13-15-16-18-21-33-26-30-35(31-27-33)39-37(23-19-14-10-6-2)36(22-17-11-7-3)38(41(39)40)34-28-24-32(25-29-34)20-12-8-4/h24-31H,5-23H2,1-4H3.
What are the key properties of [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 554.91 g/mol, XLogP of 12.65, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87816978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).