[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C39H58N2 — CID 87823453

IUPAC[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C39H58N2/c1-5-9-13-15-16-18-22-33-23-20-24-35(31-33)39-37(26-19-14-10-6-2)36(25-17-11-7-3)38(41(39)40)34-29-27-32(28-30-34)21-12-8-4/h20,23-24,27-31H,5-19,21-22,25-26H2,1-4H3
InChIKeyBCTLSLQJFJKPQJ-UHFFFAOYSA-N
MW554.91 g/mol
LogP12.65
Rot. Bonds21

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

[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87823453) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87823453
Molecular FormulaC39H58N2
Molecular Weight554.91 g/mol
Exact Mass554.46
IUPAC Name[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C39H58N2/c1-5-9-13-15-16-18-22-33-23-20-24-35(31-33)39-37(26-19-14-10-6-2)36(25-17-11-7-3)38(41(39)40)34-29-27-32(28-30-34)21-12-8-4/h20,23-24,27-31H,5-19,21-22,25-26H2,1-4H3
InChIKeyBCTLSLQJFJKPQJ-UHFFFAOYSA-N
XLogP12.65
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 512.65
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-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[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-(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
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[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
[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 [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87823453) is [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1.
What is the InChIKey of [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is BCTLSLQJFJKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-5-9-13-15-16-18-22-33-23-20-24-35(31-33)39-37(26-19-14-10-6-2)36(25-17-11-7-3)38(41(39)40)34-29-27-32(28-30-34)21-12-8-4/h20,23-24,27-31H,5-19,21-22,25-26H2,1-4H3.
What are the key properties of [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 554.91 g/mol, XLogP of 12.65, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87823453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).