[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C36H52N2 — CID 87817989

IUPAC[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C36H52N2/c1-5-9-13-14-15-16-20-30-22-18-24-32(28-30)36-34(26-12-8-4)33(25-11-7-3)35(38(36)37)31-23-17-21-29(27-31)19-10-6-2/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3
InChIKeyGTKFRUXKQKUEHI-UHFFFAOYSA-N
MW512.83 g/mol
LogP11.48
Rot. Bonds18

About [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817989) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87817989
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C36H52N2/c1-5-9-13-14-15-16-20-30-22-18-24-32(28-30)36-34(26-12-8-4)33(25-11-7-3)35(38(36)37)31-23-17-21-29(27-31)19-10-6-2/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3
InChIKeyGTKFRUXKQKUEHI-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

[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[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
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[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

Frequently Asked Questions

What is the IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817989) is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is GTKFRUXKQKUEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2/c1-5-9-13-14-15-16-20-30-22-18-24-32(28-30)36-34(26-12-8-4)33(25-11-7-3)35(38(36)37)31-23-17-21-29(27-31)19-10-6-2/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3.
What are the key properties of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-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 [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).