[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C31H42N2 — CID 87817909

IUPAC[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CC)c3)[N+]2=[N-])c1
InChIInChI=1S/C31H42N2/c1-4-7-9-10-11-13-16-26-18-15-21-28(23-26)31-29(19-12-8-5-2)24-30(33(31)32)27-20-14-17-25(6-3)22-27/h14-15,17-18,20-24H,4-13,16,19H2,1-3H3
InChIKeyKHDDSQWRFWGBJY-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.53
Rot. Bonds14

About [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817909) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817909
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CC)c3)[N+]2=[N-])c1
InChIInChI=1S/C31H42N2/c1-4-7-9-10-11-13-16-26-18-15-21-28(23-26)31-29(19-12-8-5-2)24-30(33(31)32)27-20-14-17-25(6-3)22-27/h14-15,17-18,20-24H,4-13,16,19H2,1-3H3
InChIKeyKHDDSQWRFWGBJY-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

[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87821048
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[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
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799
[3-butyl-2-(3-ethylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;nickel(2+)
CID 87817810
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604

Frequently Asked Questions

What is the IUPAC name of [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87817909) is [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CC)c3)[N+]2=[N-])c1.
What is the InChIKey of [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KHDDSQWRFWGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-4-7-9-10-11-13-16-26-18-15-21-28(23-26)31-29(19-12-8-5-2)24-30(33(31)32)27-20-14-17-25(6-3)22-27/h14-15,17-18,20-24H,4-13,16,19H2,1-3H3.
What are the key properties of [5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-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-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).