[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide

C44H66N2 — CID 87819329

IUPAC[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCC=CC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1
InChIInChI=1S/C44H66N2/c1-6-11-16-17-18-19-20-21-22-23-28-40-35-43(41-31-36(24-12-7-2)29-37(32-41)25-13-8-3)46(45)44(40)42-33-38(26-14-9-4)30-39(34-42)27-15-10-5/h23,28-35H,6-22,24-27H2,1-5H3
InChIKeySCLDGBONDXRPHB-UHFFFAOYSA-N
MW623.03 g/mol
LogP13.94
Rot. Bonds24

About [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819329) has the molecular formula C44H66N2 and a molecular weight of 623.03 g/mol. Its IUPAC name is [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819329
Molecular FormulaC44H66N2
Molecular Weight623.03 g/mol
Exact Mass622.52
IUPAC Name[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCC=CC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1
InChIInChI=1S/C44H66N2/c1-6-11-16-17-18-19-20-21-22-23-28-40-35-43(41-31-36(24-12-7-2)29-37(32-41)25-13-8-3)46(45)44(40)42-33-38(26-14-9-4)30-39(34-42)27-15-10-5/h23,28-35H,6-22,24-27H2,1-5H3
InChIKeySCLDGBONDXRPHB-UHFFFAOYSA-N
XLogP13.94
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.03
LogP ≤ 513.94
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-butylphenyl)-3-oct-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87818810
[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87818945
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)-3-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818212
[2,5-bis(3,5-dibutylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821781
[2,5-bis[3,5-bis(octadec-1-enyl)phenyl]-3-butylpyrrol-1-ium-1-ylidene]azanide
CID 87820056
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817851
[2,5-bis(3-butyl-5-hexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;bis(butan-1-ol);nickel
CID 87818934
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-dec-1-enyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87819399

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87819329) is [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCC=CC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1.
What is the InChIKey of [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is SCLDGBONDXRPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2/c1-6-11-16-17-18-19-20-21-22-23-28-40-35-43(41-31-36(24-12-7-2)29-37(32-41)25-13-8-3)46(45)44(40)42-33-38(26-14-9-4)30-39(34-42)27-15-10-5/h23,28-35H,6-22,24-27H2,1-5H3.
What are the key properties of [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 623.03 g/mol, XLogP of 13.94, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3,5-dibutylphenyl)-3-dodec-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).