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

C48H53FN2+2 — CID 123227165

IUPAC3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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+]1ccc3ccccc3c1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C48H53FN2/c1-8-11-18-33-30-35-25-29-51-45-41(35)39(31-33)46(5,6)43-40(49)23-22-38(42(43)45)47(7,9-2)48(51,10-3)26-16-27-50-28-24-34-19-13-15-21-37(34)44(50)36-20-14-12-17-32(36)4/h12-15,17,19-25,28-31H,8-11,16,18,26-27H2,1-7H3/q+2
InChIKeyQKXZGMIHTBINSD-UHFFFAOYSA-N
MW676.96 g/mol
LogP11.60
Rot. Bonds10

About 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 123227165) has the molecular formula C48H53FN2+2 and a molecular weight of 676.96 g/mol. Its IUPAC name is 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 CID123227165
Molecular FormulaC48H53FN2+2
Molecular Weight676.96 g/mol
Exact Mass676.42
IUPAC Name3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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+]1ccc3ccccc3c1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C48H53FN2/c1-8-11-18-33-30-35-25-29-51-45-41(35)39(31-33)46(5,6)43-40(49)23-22-38(42(43)45)47(7,9-2)48(51,10-3)26-16-27-50-28-24-34-19-13-15-21-37(34)44(50)36-20-14-12-17-32(36)4/h12-15,17,19-25,28-31H,8-11,16,18,26-27H2,1-7H3/q+2
InChIKeyQKXZGMIHTBINSD-UHFFFAOYSA-N
XLogP11.60
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.96
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 123227165) is 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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+]1ccc3ccccc3c1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 QKXZGMIHTBINSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53FN2/c1-8-11-18-33-30-35-25-29-51-45-41(35)39(31-33)46(5,6)43-40(49)23-22-38(42(43)45)47(7,9-2)48(51,10-3)26-16-27-50-28-24-34-19-13-15-21-37(34)44(50)36-20-14-12-17-32(36)4/h12-15,17,19-25,28-31H,8-11,16,18,26-27H2,1-7H3/q+2.
What are the key properties of 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 676.96 g/mol, XLogP of 11.60, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-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 123227165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).