4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C44H49FN2+2 — CID 123179557

IUPAC4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(=CC[n+]1ccc(C)cc1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2/c1-9-12-13-31-16-18-36-39-32(31)21-25-47-42(39)40-33(17-19-37(45)41(40)43(36,7)8)35(44(47,10-2)11-3)22-24-46-23-20-29(5)27-38(46)34-26-28(4)14-15-30(34)6/h14-23,25-27H,9-13,24H2,1-8H3/q+2
InChIKeyDMJFKPRZIVZLEU-UHFFFAOYSA-N
MW624.89 g/mol
LogP10.41
Rot. Bonds8

About 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123179557) has the molecular formula C44H49FN2+2 and a molecular weight of 624.89 g/mol. Its IUPAC name is 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123179557
Molecular FormulaC44H49FN2+2
Molecular Weight624.89 g/mol
Exact Mass624.39
IUPAC Name4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(=CC[n+]1ccc(C)cc1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2/c1-9-12-13-31-16-18-36-39-32(31)21-25-47-42(39)40-33(17-19-37(45)41(40)43(36,7)8)35(44(47,10-2)11-3)22-24-46-23-20-29(5)27-38(46)34-26-28(4)14-15-30(34)6/h14-23,25-27H,9-13,24H2,1-8H3/q+2
InChIKeyDMJFKPRZIVZLEU-UHFFFAOYSA-N
XLogP10.41
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123179557) is 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(=CC[n+]1ccc(C)cc1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is DMJFKPRZIVZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN2/c1-9-12-13-31-16-18-36-39-32(31)21-25-47-42(39)40-33(17-19-37(45)41(40)43(36,7)8)35(44(47,10-2)11-3)22-24-46-23-20-29(5)27-38(46)34-26-28(4)14-15-30(34)6/h14-23,25-27H,9-13,24H2,1-8H3/q+2.
What are the key properties of 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 624.89 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123179557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).