[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C31H42N2 — CID 87818456

IUPAC[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCc1cccc(C2=C(CCCC)C(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C31H42N2/c1-5-9-12-15-25-16-13-17-27(23-25)31-29(18-11-7-3)28(8-4)30(33(31)32)26-21-19-24(20-22-26)14-10-6-2/h13,16-17,19-23H,5-12,14-15,18H2,1-4H3
InChIKeyDGKGFQLBJHHNRV-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.53
Rot. Bonds13

About [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818456) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818456
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCc1cccc(C2=C(CCCC)C(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C31H42N2/c1-5-9-12-15-25-16-13-17-27(23-25)31-29(18-11-7-3)28(8-4)30(33(31)32)26-21-19-24(20-22-26)14-10-6-2/h13,16-17,19-23H,5-12,14-15,18H2,1-4H3
InChIKeyDGKGFQLBJHHNRV-UHFFFAOYSA-N
XLogP9.53
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 59.53
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

[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818482
[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87823505
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818534
[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821700
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87818481
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818456) is [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCc1cccc(C2=C(CCCC)C(CC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1.
What is the InChIKey of [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is DGKGFQLBJHHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-5-9-12-15-25-16-13-17-27(23-25)31-29(18-11-7-3)28(8-4)30(33(31)32)26-21-19-24(20-22-26)14-10-6-2/h13,16-17,19-23H,5-12,14-15,18H2,1-4H3.
What are the key properties of [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 442.69 g/mol, XLogP of 9.53, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).