[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C30H40N2 — CID 87833925

IUPAC[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCCC)C=C(c3cccc(C)c3)[N+]2=[N-])cc1
InChIInChI=1S/C30H40N2/c1-4-6-8-9-10-12-15-25-18-20-26(21-19-25)30-28(16-11-7-5-2)23-29(32(30)31)27-17-13-14-24(3)22-27/h13-14,17-23H,4-12,15-16H2,1-3H3
InChIKeyMEBYIVBNBDDVGM-UHFFFAOYSA-N
MW428.66 g/mol
LogP9.28
Rot. Bonds13

About [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87833925) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87833925
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1ccc(C2=C(CCCCC)C=C(c3cccc(C)c3)[N+]2=[N-])cc1
InChIInChI=1S/C30H40N2/c1-4-6-8-9-10-12-15-25-18-20-26(21-19-25)30-28(16-11-7-5-2)23-29(32(30)31)27-17-13-14-24(3)22-27/h13-14,17-23H,4-12,15-16H2,1-3H3
InChIKeyMEBYIVBNBDDVGM-UHFFFAOYSA-N
XLogP9.28
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 59.28
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-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide
CID 87821978
[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
[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87822050
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817732
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87833925) is [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=C(CCCCC)C=C(c3cccc(C)c3)[N+]2=[N-])cc1.
What is the InChIKey of [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is MEBYIVBNBDDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-4-6-8-9-10-12-15-25-18-20-26(21-19-25)30-28(16-11-7-5-2)23-29(32(30)31)27-17-13-14-24(3)22-27/h13-14,17-23H,4-12,15-16H2,1-3H3.
What are the key properties of [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 428.66 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87833925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).