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

C29H38N2 — CID 87817386

IUPAC[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C29H38N2/c1-4-7-10-17-27-22-28(25-18-11-15-23(20-25)13-8-5-2)31(30)29(27)26-19-12-16-24(21-26)14-9-6-3/h11-12,15-16,18-22H,4-10,13-14,17H2,1-3H3
InChIKeySQNTXAVOSQCKEG-UHFFFAOYSA-N
MW414.64 g/mol
LogP8.75
Rot. Bonds12

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

[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817386) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817386
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1
InChIInChI=1S/C29H38N2/c1-4-7-10-17-27-22-28(25-18-11-15-23(20-25)13-8-5-2)31(30)29(27)26-19-12-16-24(21-26)14-9-6-3/h11-12,15-16,18-22H,4-10,13-14,17H2,1-3H3
InChIKeySQNTXAVOSQCKEG-UHFFFAOYSA-N
XLogP8.75
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.75
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
[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-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
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
[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87822050
[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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87817386) is [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.
What is the InChIKey of [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is SQNTXAVOSQCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-4-7-10-17-27-22-28(25-18-11-15-23(20-25)13-8-5-2)31(30)29(27)26-19-12-16-24(21-26)14-9-6-3/h11-12,15-16,18-22H,4-10,13-14,17H2,1-3H3.
What are the key properties of [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 414.64 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).