[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide

C36H52N2 — CID 87818618

IUPAC[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCCCCCC
InChIInChI=1S/C36H52N2/c1-5-9-11-13-15-17-25-33-34(26-18-16-14-12-10-6-2)36(32-24-20-22-30(8-4)28-32)38(37)35(33)31-23-19-21-29(7-3)27-31/h19-24,27-28H,5-18,25-26H2,1-4H3
InChIKeyUHJKSVLAUYABJY-UHFFFAOYSA-N
MW512.83 g/mol
LogP11.48
Rot. Bonds18

About [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818618) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818618
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCCCCCC
InChIInChI=1S/C36H52N2/c1-5-9-11-13-15-17-25-33-34(26-18-16-14-12-10-6-2)36(32-24-20-22-30(8-4)28-32)38(37)35(33)31-23-19-21-29(7-3)27-31/h19-24,27-28H,5-18,25-26H2,1-4H3
InChIKeyUHJKSVLAUYABJY-UHFFFAOYSA-N
XLogP11.48
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 511.48
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-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
CID 87820131
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818482
[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
CID 87819733
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166362

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide (CID 87818618) is [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCCCCCC.
What is the InChIKey of [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UHJKSVLAUYABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2/c1-5-9-11-13-15-17-25-33-34(26-18-16-14-12-10-6-2)36(32-24-20-22-30(8-4)28-32)38(37)35(33)31-23-19-21-29(7-3)27-31/h19-24,27-28H,5-18,25-26H2,1-4H3.
What are the key properties of [2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 512.83 g/mol, XLogP of 11.48, 18 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)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).