4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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

C47H51FN2+2 — CID 123236837

IUPAC4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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+]1ccc3ccccc3c1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C47H51FN2/c1-8-11-14-32-19-21-39-41-34(32)24-28-50-45(41)42-36(20-22-40(48)43(42)46(39,6)7)38(47(50,9-2)10-3)25-27-49-26-23-33-15-12-13-16-35(33)44(49)37-29-30(4)17-18-31(37)5/h12-13,15-24,26,28-29,38H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyXPICWVWOZBEEKJ-UHFFFAOYSA-N
MW662.94 g/mol
LogP11.34
Rot. Bonds9

About 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123236837) has the molecular formula C47H51FN2+2 and a molecular weight of 662.94 g/mol. Its IUPAC name is 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 CID123236837
Molecular FormulaC47H51FN2+2
Molecular Weight662.94 g/mol
Exact Mass662.40
IUPAC Name4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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+]1ccc3ccccc3c1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C47H51FN2/c1-8-11-14-32-19-21-39-41-34(32)24-28-50-45(41)42-36(20-22-40(48)43(42)46(39,6)7)38(47(50,9-2)10-3)25-27-49-26-23-33-15-12-13-16-35(33)44(49)37-29-30(4)17-18-31(37)5/h12-13,15-24,26,28-29,38H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyXPICWVWOZBEEKJ-UHFFFAOYSA-N
XLogP11.34
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 511.34
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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123236837) is 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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+]1ccc3ccccc3c1-c1cc(C)ccc1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 XPICWVWOZBEEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51FN2/c1-8-11-14-32-19-21-39-41-34(32)24-28-50-45(41)42-36(20-22-40(48)43(42)46(39,6)7)38(47(50,9-2)10-3)25-27-49-26-23-33-15-12-13-16-35(33)44(49)37-29-30(4)17-18-31(37)5/h12-13,15-24,26,28-29,38H,8-11,14,25,27H2,1-7H3/q+2.
What are the key properties of 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 662.94 g/mol, XLogP of 11.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123236837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).