[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

C26H32N2 — CID 87821970

IUPAC[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCc1ccc(C2=CC(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C26H32N2/c1-4-7-9-20-11-15-23(16-12-20)25-19-22(6-3)26(28(25)27)24-17-13-21(14-18-24)10-8-5-2/h11-19H,4-10H2,1-3H3
InChIKeyTVGRJQUGBQXGSB-UHFFFAOYSA-N
MW372.56 g/mol
LogP7.58
Rot. Bonds9

About [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821970) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821970
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCc1ccc(C2=CC(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C26H32N2/c1-4-7-9-20-11-15-23(16-12-20)25-19-22(6-3)26(28(25)27)24-17-13-21(14-18-24)10-8-5-2/h11-19H,4-10H2,1-3H3
InChIKeyTVGRJQUGBQXGSB-UHFFFAOYSA-N
XLogP7.58
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 57.58
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'}

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Related Compounds

[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817732
[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87818911
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))
CID 173166187
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87821149
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (CID 87821970) is [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is CCCCc1ccc(C2=CC(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.
What is the InChIKey of [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is TVGRJQUGBQXGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2/c1-4-7-9-20-11-15-23(16-12-20)25-19-22(6-3)26(28(25)27)24-17-13-21(14-18-24)10-8-5-2/h11-19H,4-10H2,1-3H3.
What are the key properties of [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 372.56 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).