3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C46H55FN2+2 — CID 123238182

IUPAC3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCC[n+]1ccc(C)cc1-c1cc(C)ccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H55FN2/c1-10-13-15-33-28-34-21-25-49-43-40(34)37(29-33)44(7,8)42-38(47)19-18-36(41(42)43)45(9,11-2)46(49,12-3)22-14-23-48-24-20-31(5)27-39(48)35-26-30(4)16-17-32(35)6/h16-21,24-29H,10-15,22-23H2,1-9H3/q+2
InChIKeyXKDFYPMWDDCPBF-UHFFFAOYSA-N
MW654.96 g/mol
LogP11.06
Rot. Bonds10

About 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123238182) has the molecular formula C46H55FN2+2 and a molecular weight of 654.96 g/mol. Its IUPAC name is 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 Name3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 CID123238182
Molecular FormulaC46H55FN2+2
Molecular Weight654.96 g/mol
Exact Mass654.43
IUPAC Name3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCC[n+]1ccc(C)cc1-c1cc(C)ccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H55FN2/c1-10-13-15-33-28-34-21-25-49-43-40(34)37(29-33)44(7,8)42-38(47)19-18-36(41(42)43)45(9,11-2)46(49,12-3)22-14-23-48-24-20-31(5)27-39(48)35-26-30(4)16-17-32(35)6/h16-21,24-29H,10-15,22-23H2,1-9H3/q+2
InChIKeyXKDFYPMWDDCPBF-UHFFFAOYSA-N
XLogP11.06
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123238182) is 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CCC[n+]1ccc(C)cc1-c1cc(C)ccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 XKDFYPMWDDCPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55FN2/c1-10-13-15-33-28-34-21-25-49-43-40(34)37(29-33)44(7,8)42-38(47)19-18-36(41(42)43)45(9,11-2)46(49,12-3)22-14-23-48-24-20-31(5)27-39(48)35-26-30(4)16-17-32(35)6/h16-21,24-29H,10-15,22-23H2,1-9H3/q+2.
What are the key properties of 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 654.96 g/mol, XLogP of 11.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123238182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).