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

C33H46N2 — CID 87819604

IUPAC[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C33H46N2/c1-4-7-10-11-12-14-18-28-20-16-23-30(25-28)33-31(21-13-8-5-2)26-32(35(33)34)29-22-15-19-27(24-29)17-9-6-3/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3
InChIKeyCBXGUPDYKZJTIU-UHFFFAOYSA-N
MW470.75 g/mol
LogP10.31
Rot. Bonds16

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

[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819604) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819604
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C33H46N2/c1-4-7-10-11-12-14-18-28-20-16-23-30(25-28)33-31(21-13-8-5-2)26-32(35(33)34)29-22-15-19-27(24-29)17-9-6-3/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3
InChIKeyCBXGUPDYKZJTIU-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 510.31
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-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
[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
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[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

Frequently Asked Questions

What is the IUPAC name of [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87819604) is [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is CBXGUPDYKZJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-4-7-10-11-12-14-18-28-20-16-23-30(25-28)33-31(21-13-8-5-2)26-32(35(33)34)29-22-15-19-27(24-29)17-9-6-3/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3.
What are the key properties of [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 470.75 g/mol, XLogP of 10.31, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).