[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide

C27H34N2 — CID 87821048

IUPAC[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1
InChIInChI=1S/C27H34N2/c1-4-7-8-9-10-15-25-20-26(23-16-11-13-21(5-2)18-23)29(28)27(25)24-17-12-14-22(6-3)19-24/h11-14,16-20H,4-10,15H2,1-3H3
InChIKeyNANNKNAECCWCJO-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.97
Rot. Bonds10

About [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821048) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821048
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1
InChIInChI=1S/C27H34N2/c1-4-7-8-9-10-15-25-20-26(23-16-11-13-21(5-2)18-23)29(28)27(25)24-17-12-14-22(6-3)19-24/h11-14,16-20H,4-10,15H2,1-3H3
InChIKeyNANNKNAECCWCJO-UHFFFAOYSA-N
XLogP7.97
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 ≤ 57.97
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-ethylphenyl)-3-heptylpyrrol-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-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[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
[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
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[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-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87821149
[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
CID 87817810

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide (CID 87821048) is [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1.
What is the InChIKey of [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is NANNKNAECCWCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-4-7-8-9-10-15-25-20-26(23-16-11-13-21(5-2)18-23)29(28)27(25)24-17-12-14-22(6-3)19-24/h11-14,16-20H,4-10,15H2,1-3H3.
What are the key properties of [2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 386.58 g/mol, XLogP of 7.97, 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-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).