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

C36H52N2 — CID 87817732

IUPAC[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C36H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36(38(35)37)33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3
InChIKeyYVJFBVJZOPAYEC-UHFFFAOYSA-N
MW512.83 g/mol
LogP11.48
Rot. Bonds19

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

[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817732) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87817732
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCC)cc3)[N+]2=[N-])cc1
InChIInChI=1S/C36H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36(38(35)37)33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3
InChIKeyYVJFBVJZOPAYEC-UHFFFAOYSA-N
XLogP11.48
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
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-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87818911
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821970
benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))
CID 173166187
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817732) is [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCC)cc3)[N+]2=[N-])cc1.
What is the InChIKey of [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is YVJFBVJZOPAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36(38(35)37)33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3.
What are the key properties of [3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 512.83 g/mol, XLogP of 11.48, 19 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(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).