[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide

C35H50N2 — CID 87819880

IUPAC[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C35H50N2/c1-4-7-10-11-12-13-14-15-16-20-30-21-17-24-31(26-30)34-28-33(23-9-6-3)35(37(34)36)32-25-18-22-29(27-32)19-8-5-2/h17-18,21-22,24-28H,4-16,19-20,23H2,1-3H3
InChIKeyCRZNKXISXVRPLJ-UHFFFAOYSA-N
MW498.80 g/mol
LogP11.09
Rot. Bonds18

About [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819880) has the molecular formula C35H50N2 and a molecular weight of 498.80 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819880
Molecular FormulaC35H50N2
Molecular Weight498.80 g/mol
Exact Mass498.40
IUPAC Name[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C35H50N2/c1-4-7-10-11-12-13-14-15-16-20-30-21-17-24-31(26-30)34-28-33(23-9-6-3)35(37(34)36)32-25-18-22-29(27-32)19-8-5-2/h17-18,21-22,24-28H,4-16,19-20,23H2,1-3H3
InChIKeyCRZNKXISXVRPLJ-UHFFFAOYSA-N
XLogP11.09
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 511.09
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

[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819880) is [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is CRZNKXISXVRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2/c1-4-7-10-11-12-13-14-15-16-20-30-21-17-24-31(26-30)34-28-33(23-9-6-3)35(37(34)36)32-25-18-22-29(27-32)19-8-5-2/h17-18,21-22,24-28H,4-16,19-20,23H2,1-3H3.
What are the key properties of [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 498.80 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).