[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C35H50N2 — CID 87819638

IUPAC[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C35H50N2/c1-5-9-13-15-18-29-19-16-20-31(27-29)35-32(21-12-8-4)33(22-14-10-6-2)34(37(35)36)30-25-23-28(24-26-30)17-11-7-3/h16,19-20,23-27H,5-15,17-18,21-22H2,1-4H3
InChIKeyKSMLRZWBQNZAMU-UHFFFAOYSA-N
MW498.80 g/mol
LogP11.09
Rot. Bonds17

About [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819638) has the molecular formula C35H50N2 and a molecular weight of 498.80 g/mol. Its IUPAC name is [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819638
Molecular FormulaC35H50N2
Molecular Weight498.80 g/mol
Exact Mass498.40
IUPAC Name[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C35H50N2/c1-5-9-13-15-18-29-19-16-20-31(27-29)35-32(21-12-8-4)33(22-14-10-6-2)34(37(35)36)30-25-23-28(24-26-30)17-11-7-3/h16,19-20,23-27H,5-15,17-18,21-22H2,1-4H3
InChIKeyKSMLRZWBQNZAMU-UHFFFAOYSA-N
XLogP11.09
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
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

[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-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
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818456
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87819638) is [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1.
What is the InChIKey of [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KSMLRZWBQNZAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2/c1-5-9-13-15-18-29-19-16-20-31(27-29)35-32(21-12-8-4)33(22-14-10-6-2)34(37(35)36)30-25-23-28(24-26-30)17-11-7-3/h16,19-20,23-27H,5-15,17-18,21-22H2,1-4H3.
What are the key properties of [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 498.80 g/mol, XLogP of 11.09, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).