1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide

C56H64N8 — CID 139122218

IUPAC1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide
SMILESCCCC[n+]1[c-]n(-c2ccc(C3C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C3c3ccc(-n4[c-][n+](CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H64N8/c1-5-9-29-57-33-37-61(41-57)49-21-13-45(14-22-49)53-54(46-15-23-50(24-16-46)62-38-34-58(42-62)30-10-6-2)56(48-19-27-52(28-20-48)64-40-36-60(44-64)32-12-8-4)55(53)47-17-25-51(26-18-47)63-39-35-59(43-63)31-11-7-3/h13-28,33-40,53-56H,5-12,29-32H2,1-4H3
InChIKeyIBRSWZVATYUJNG-UHFFFAOYSA-N
MW849.18 g/mol
LogP9.85
Rot. Bonds20

About 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide

1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide (PubChem CID 139122218) has the molecular formula C56H64N8 and a molecular weight of 849.18 g/mol. Its IUPAC name is 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide
PubChem CID139122218
Molecular FormulaC56H64N8
Molecular Weight849.18 g/mol
Exact Mass848.53
IUPAC Name1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide
SMILESCCCC[n+]1[c-]n(-c2ccc(C3C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C3c3ccc(-n4[c-][n+](CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H64N8/c1-5-9-29-57-33-37-61(41-57)49-21-13-45(14-22-49)53-54(46-15-23-50(24-16-46)62-38-34-58(42-62)30-10-6-2)56(48-19-27-52(28-20-48)64-40-36-60(44-64)32-12-8-4)55(53)47-17-25-51(26-18-47)63-39-35-59(43-63)31-11-7-3/h13-28,33-40,53-56H,5-12,29-32H2,1-4H3
InChIKeyIBRSWZVATYUJNG-UHFFFAOYSA-N
XLogP9.85
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.18
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide (CID 139122218) is 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide is CCCC[n+]1[c-]n(-c2ccc(C3C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C(c4ccc(-n5[c-][n+](CCCC)cc5)cc4)C3c3ccc(-n4[c-][n+](CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is IBRSWZVATYUJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N8/c1-5-9-29-57-33-37-61(41-57)49-21-13-45(14-22-49)53-54(46-15-23-50(24-16-46)62-38-34-58(42-62)30-10-6-2)56(48-19-27-52(28-20-48)64-40-36-60(44-64)32-12-8-4)55(53)47-17-25-51(26-18-47)63-39-35-59(43-63)31-11-7-3/h13-28,33-40,53-56H,5-12,29-32H2,1-4H3.
What are the key properties of 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide?
1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 849.18 g/mol, XLogP of 9.85, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139122218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).