[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide

C42H60N2 — CID 87818763

IUPAC[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1C
InChIInChI=1S/C42H60N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-32-40-35(4)41(38-30-24-28-36(33-38)26-9-6-2)44(43)42(40)39-31-25-29-37(34-39)27-10-7-3/h24-25,28-31,33-34H,5-22,26-27H2,1-4H3
InChIKeyUAQNEKAVNYSZKY-UHFFFAOYSA-N
MW592.96 g/mol
LogP13.05
Rot. Bonds21

About [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818763) has the molecular formula C42H60N2 and a molecular weight of 592.96 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818763
Molecular FormulaC42H60N2
Molecular Weight592.96 g/mol
Exact Mass592.48
IUPAC Name[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1C
InChIInChI=1S/C42H60N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-32-40-35(4)41(38-30-24-28-36(33-38)26-9-6-2)44(43)42(40)39-31-25-29-37(34-39)27-10-7-3/h24-25,28-31,33-34H,5-22,26-27H2,1-4H3
InChIKeyUAQNEKAVNYSZKY-UHFFFAOYSA-N
XLogP13.05
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 513.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87821544
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
CID 87818241
[3,4-dimethyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818477
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87823634
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide
CID 87818153
[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87822164
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide (CID 87818763) is [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1C.
What is the InChIKey of [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is UAQNEKAVNYSZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-32-40-35(4)41(38-30-24-28-36(33-38)26-9-6-2)44(43)42(40)39-31-25-29-37(34-39)27-10-7-3/h24-25,28-31,33-34H,5-22,26-27H2,1-4H3.
What are the key properties of [2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 592.96 g/mol, XLogP of 13.05, 21 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-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).