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

C31H42N2 — CID 87818604

IUPAC[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C31H42N2/c1-4-7-10-12-17-29-24-30(28-18-13-16-26(23-28)14-9-6-3)33(32)31(29)27-21-19-25(20-22-27)15-11-8-5-2/h13,16,18-24H,4-12,14-15,17H2,1-3H3
InChIKeyBRNMNPXKYMIIJE-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.53
Rot. Bonds14

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

[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818604) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818604
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C31H42N2/c1-4-7-10-12-17-29-24-30(28-18-13-16-26(23-28)14-9-6-3)33(32)31(29)27-21-19-25(20-22-27)15-11-8-5-2/h13,16,18-24H,4-12,14-15,17H2,1-3H3
InChIKeyBRNMNPXKYMIIJE-UHFFFAOYSA-N
XLogP9.53
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
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

[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[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
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87821149
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925

Frequently Asked Questions

What is the IUPAC name of [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818604) is [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.
What is the InChIKey of [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is BRNMNPXKYMIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-4-7-10-12-17-29-24-30(28-18-13-16-26(23-28)14-9-6-3)33(32)31(29)27-21-19-25(20-22-27)15-11-8-5-2/h13,16,18-24H,4-12,14-15,17H2,1-3H3.
What are the key properties of [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 442.69 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).