[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C36H52N2 — CID 87819726

IUPAC[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])cc1
InChIInChI=1S/C36H52N2/c1-5-9-12-14-15-17-19-29-24-26-31(27-25-29)35-34(23-11-7-3)33(8-4)36(38(35)37)32-22-18-21-30(28-32)20-16-13-10-6-2/h18,21-22,24-28H,5-17,19-20,23H2,1-4H3
InChIKeySXCJLYXOJXCWIW-UHFFFAOYSA-N
MW512.83 g/mol
LogP11.48
Rot. Bonds18

About [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819726) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819726
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])cc1
InChIInChI=1S/C36H52N2/c1-5-9-12-14-15-17-19-29-24-26-31(27-25-29)35-34(23-11-7-3)33(8-4)36(38(35)37)32-22-18-21-30(28-32)20-16-13-10-6-2/h18,21-22,24-28H,5-17,19-20,23H2,1-4H3
InChIKeySXCJLYXOJXCWIW-UHFFFAOYSA-N
XLogP11.48
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 511.48
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

[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818456
[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
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818482
[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821700
[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87823505
[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818534
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[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

Frequently Asked Questions

What is the IUPAC name of [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819726) is [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])cc1.
What is the InChIKey of [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is SXCJLYXOJXCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2/c1-5-9-12-14-15-17-19-29-24-26-31(27-25-29)35-34(23-11-7-3)33(8-4)36(38(35)37)32-22-18-21-30(28-32)20-16-13-10-6-2/h18,21-22,24-28H,5-17,19-20,23H2,1-4H3.
What are the key properties of [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 512.83 g/mol, XLogP of 11.48, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).