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

C41H62N2 — CID 87821512

IUPAC[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCC)cc(C2=C(C)C(CCCC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C41H62N2/c1-7-12-17-19-23-35-26-33(21-14-9-3)28-37(29-35)40-32(6)39(25-16-11-5)41(43(40)42)38-30-34(22-15-10-4)27-36(31-38)24-20-18-13-8-2/h26-31H,7-25H2,1-6H3
InChIKeyHGZDJWVGRHVVJR-UHFFFAOYSA-N
MW582.96 g/mol
LogP13.00
Rot. Bonds21

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

[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821512) has the molecular formula C41H62N2 and a molecular weight of 582.96 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821512
Molecular FormulaC41H62N2
Molecular Weight582.96 g/mol
Exact Mass582.49
IUPAC Name[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCC)cc(C2=C(C)C(CCCC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C41H62N2/c1-7-12-17-19-23-35-26-33(21-14-9-3)28-37(29-35)40-32(6)39(25-16-11-5)41(43(40)42)38-30-34(22-15-10-4)27-36(31-38)24-20-18-13-8-2/h26-31H,7-25H2,1-6H3
InChIKeyHGZDJWVGRHVVJR-UHFFFAOYSA-N
XLogP13.00
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 513.00
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

[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87817827
[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-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515
[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
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[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-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
[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87823634

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide (CID 87821512) is [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cc(CCCC)cc(C2=C(C)C(CCCC)=C(c3cc(CCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is HGZDJWVGRHVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2/c1-7-12-17-19-23-35-26-33(21-14-9-3)28-37(29-35)40-32(6)39(25-16-11-5)41(43(40)42)38-30-34(22-15-10-4)27-36(31-38)24-20-18-13-8-2/h26-31H,7-25H2,1-6H3.
What are the key properties of [3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3-butyl-5-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 582.96 g/mol, XLogP of 13.00, 21 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-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).