[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide

C54H88N2 — CID 87818515

IUPAC[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCC1=C(c2cc(CCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCCCC)c2)=C1CCCC
InChIInChI=1S/C54H88N2/c1-7-13-19-22-25-26-29-32-38-52-51(37-18-12-6)53(49-41-45(33-16-10-4)39-47(43-49)35-30-27-23-20-14-8-2)56(55)54(52)50-42-46(34-17-11-5)40-48(44-50)36-31-28-24-21-15-9-3/h39-44H,7-38H2,1-6H3
InChIKeySOVNJXVHSNJLCF-UHFFFAOYSA-N
MW765.31 g/mol
LogP18.07
Rot. Bonds34

About [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818515) has the molecular formula C54H88N2 and a molecular weight of 765.31 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818515
Molecular FormulaC54H88N2
Molecular Weight765.31 g/mol
Exact Mass764.69
IUPAC Name[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCC1=C(c2cc(CCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCCCC)c2)=C1CCCC
InChIInChI=1S/C54H88N2/c1-7-13-19-22-25-26-29-32-38-52-51(37-18-12-6)53(49-41-45(33-16-10-4)39-47(43-49)35-30-27-23-20-14-8-2)56(55)54(52)50-42-46(34-17-11-5)40-48(44-50)36-31-28-24-21-15-9-3/h39-44H,7-38H2,1-6H3
InChIKeySOVNJXVHSNJLCF-UHFFFAOYSA-N
XLogP18.07
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 518.07
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-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-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

[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
CID 87817044
[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
butane;[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dipentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87821344
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87821070
butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817527

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide (CID 87818515) is [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCC1=C(c2cc(CCCC)cc(CCCCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCCCC)c2)=C1CCCC.
What is the InChIKey of [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is SOVNJXVHSNJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2/c1-7-13-19-22-25-26-29-32-38-52-51(37-18-12-6)53(49-41-45(33-16-10-4)39-47(43-49)35-30-27-23-20-14-8-2)56(55)54(52)50-42-46(34-17-11-5)40-48(44-50)36-31-28-24-21-15-9-3/h39-44H,7-38H2,1-6H3.
What are the key properties of [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 765.31 g/mol, XLogP of 18.07, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).