[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C34H48N2 — CID 87818572

IUPAC[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3cccc(C)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-5-8-11-12-13-15-19-28-20-17-22-30(26-28)34-31(23-10-7-3)32(24-14-9-6-2)33(36(34)35)29-21-16-18-27(4)25-29/h16-18,20-22,25-26H,5-15,19,23-24H2,1-4H3
InChIKeyZXPRDDKHNDKASH-UHFFFAOYSA-N
MW484.77 g/mol
LogP10.84
Rot. Bonds16

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

[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818572) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818572
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3cccc(C)c3)[N+]2=[N-])c1
InChIInChI=1S/C34H48N2/c1-5-8-11-12-13-15-19-28-20-17-22-30(26-28)34-31(23-10-7-3)32(24-14-9-6-2)33(36(34)35)29-21-16-18-27(4)25-29/h16-18,20-22,25-26H,5-15,19,23-24H2,1-4H3
InChIKeyZXPRDDKHNDKASH-UHFFFAOYSA-N
XLogP10.84
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.84
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-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820029
[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
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[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

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87818572) is [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCC)C(CCCCC)=C(c3cccc(C)c3)[N+]2=[N-])c1.
What is the InChIKey of [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is ZXPRDDKHNDKASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-5-8-11-12-13-15-19-28-20-17-22-30(26-28)34-31(23-10-7-3)32(24-14-9-6-2)33(36(34)35)29-21-16-18-27(4)25-29/h16-18,20-22,25-26H,5-15,19,23-24H2,1-4H3.
What are the key properties of [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.84, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).