[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide

C27H34N2 — CID 87821978

IUPAC[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(C)c2)=C1
InChIInChI=1S/C27H34N2/c1-4-5-6-7-8-9-10-15-25-20-26(23-16-11-13-21(2)18-23)29(28)27(25)24-17-12-14-22(3)19-24/h11-14,16-20H,4-10,15H2,1-3H3
InChIKeyKJDKCCRRRRAMSF-UHFFFAOYSA-N
MW386.58 g/mol
LogP8.24
Rot. Bonds10

About [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821978) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821978
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(C)c2)=C1
InChIInChI=1S/C27H34N2/c1-4-5-6-7-8-9-10-15-25-20-26(23-16-11-13-21(2)18-23)29(28)27(25)24-17-12-14-22(3)19-24/h11-14,16-20H,4-10,15H2,1-3H3
InChIKeyKJDKCCRRRRAMSF-UHFFFAOYSA-N
XLogP8.24
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 58.24
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 [2,5-bis(3-methylphenyl)-3-nonylpyrrol-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

[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925
[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87822050
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87821048
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide (CID 87821978) is [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(C)c2)=C1.
What is the InChIKey of [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KJDKCCRRRRAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-4-5-6-7-8-9-10-15-25-20-26(23-16-11-13-21(2)18-23)29(28)27(25)24-17-12-14-22(3)19-24/h11-14,16-20H,4-10,15H2,1-3H3.
What are the key properties of [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 386.58 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).