[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

C34H48N2 — CID 87821781

IUPAC[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-6-11-15-26-19-27(16-12-7-2)22-31(21-26)33-25-30(10-5)34(36(33)35)32-23-28(17-13-8-3)20-29(24-32)18-14-9-4/h19-25H,6-18H2,1-5H3
InChIKeyZYQLTCSPBZGSCW-UHFFFAOYSA-N
MW484.77 g/mol
LogP10.27
Rot. Bonds15

About [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821781) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821781
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-6-11-15-26-19-27(16-12-7-2)22-31(21-26)33-25-30(10-5)34(36(33)35)32-23-28(17-13-8-3)20-29(24-32)18-14-9-4/h19-25H,6-18H2,1-5H3
InChIKeyZYQLTCSPBZGSCW-UHFFFAOYSA-N
XLogP10.27
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
CID 87818934
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87820358
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821970
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817914

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (CID 87821781) is [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is CCCCc1cc(CCCC)cc(C2=CC(CC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is ZYQLTCSPBZGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-6-11-15-26-19-27(16-12-7-2)22-31(21-26)33-25-30(10-5)34(36(33)35)32-23-28(17-13-8-3)20-29(24-32)18-14-9-4/h19-25H,6-18H2,1-5H3.
What are the key properties of [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.27, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).