[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C33H46N2 — CID 87821563

IUPAC[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(C)C(CCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C33H46N2/c1-5-8-11-12-13-14-16-28-18-22-29(23-19-28)32-26(4)31(17-10-7-3)33(35(32)34)30-24-20-27(21-25-30)15-9-6-2/h18-25H,5-17H2,1-4H3
InChIKeyIJYOIAVHXSGUTN-UHFFFAOYSA-N
MW470.75 g/mol
LogP10.31
Rot. Bonds15

About [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821563) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87821563
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(C)C(CCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C33H46N2/c1-5-8-11-12-13-14-16-28-18-22-29(23-19-28)32-26(4)31(17-10-7-3)33(35(32)34)30-24-20-27(21-25-30)15-9-6-2/h18-25H,5-17H2,1-4H3
InChIKeyIJYOIAVHXSGUTN-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 510.31
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'}

Analyze [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87821512
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
CID 87821216
[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87821849
[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87823634
[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166658
bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87820719

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821563) is [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=C(C)C(CCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.
What is the InChIKey of [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is IJYOIAVHXSGUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-5-8-11-12-13-14-16-28-18-22-29(23-19-28)32-26(4)31(17-10-7-3)33(35(32)34)30-24-20-27(21-25-30)15-9-6-2/h18-25H,5-17H2,1-4H3.
What are the key properties of [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 470.75 g/mol, XLogP of 10.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).