[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C37H54N2 — CID 87819258

IUPAC[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=C(CCCCC)C(CCCCC)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C37H54N2/c1-5-9-13-17-21-31-23-19-25-33(29-31)37-35(27-16-12-8-4)34(26-15-11-7-3)36(39(37)38)32-24-18-22-30(28-32)20-14-10-6-2/h18-19,22-25,28-29H,5-17,20-21,26-27H2,1-4H3
InChIKeyBHSJUGBMNCKXFJ-UHFFFAOYSA-N
MW526.85 g/mol
LogP11.87
Rot. Bonds19

About [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819258) has the molecular formula C37H54N2 and a molecular weight of 526.85 g/mol. Its IUPAC name is [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819258
Molecular FormulaC37H54N2
Molecular Weight526.85 g/mol
Exact Mass526.43
IUPAC Name[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=C(CCCCC)C(CCCCC)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C37H54N2/c1-5-9-13-17-21-31-23-19-25-33(29-31)37-35(27-16-12-8-4)34(26-15-11-7-3)36(39(37)38)32-24-18-22-30(28-32)20-14-10-6-2/h18-19,22-25,28-29H,5-17,20-21,26-27H2,1-4H3
InChIKeyBHSJUGBMNCKXFJ-UHFFFAOYSA-N
XLogP11.87
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 511.87
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

[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
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
CID 87819733
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819258) is [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cccc(C2=C(CCCCC)C(CCCCC)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is BHSJUGBMNCKXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2/c1-5-9-13-17-21-31-23-19-25-33(29-31)37-35(27-16-12-8-4)34(26-15-11-7-3)36(39(37)38)32-24-18-22-30(28-32)20-14-10-6-2/h18-19,22-25,28-29H,5-17,20-21,26-27H2,1-4H3.
What are the key properties of [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 526.85 g/mol, XLogP of 11.87, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).