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

C46H49FN2+2 — CID 123219906

IUPAC3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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)(CC)C(CC[n+]1ccc3ccccc3c1-c1ccccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H49FN2/c1-7-10-16-31-28-33-23-27-49-44-40(33)38(29-31)45(5,6)42-39(47)21-20-36(41(42)44)37(46(49,8-2)9-3)24-26-48-25-22-32-17-12-14-19-35(32)43(48)34-18-13-11-15-30(34)4/h11-15,17-23,25,27-29,37H,7-10,16,24,26H2,1-6H3/q+2
InChIKeyWTNSSZZVWMFCHK-UHFFFAOYSA-N
MW648.91 g/mol
LogP11.03
Rot. Bonds9

About 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123219906) has the molecular formula C46H49FN2+2 and a molecular weight of 648.91 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 CID123219906
Molecular FormulaC46H49FN2+2
Molecular Weight648.91 g/mol
Exact Mass648.39
IUPAC Name3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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)(CC)C(CC[n+]1ccc3ccccc3c1-c1ccccc1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H49FN2/c1-7-10-16-31-28-33-23-27-49-44-40(33)38(29-31)45(5,6)42-39(47)21-20-36(41(42)44)37(46(49,8-2)9-3)24-26-48-25-22-32-17-12-14-19-35(32)43(48)34-18-13-11-15-30(34)4/h11-15,17-23,25,27-29,37H,7-10,16,24,26H2,1-6H3/q+2
InChIKeyWTNSSZZVWMFCHK-UHFFFAOYSA-N
XLogP11.03
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123219906) is 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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)(CC)C(CC[n+]1ccc3ccccc3c1-c1ccccc1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 WTNSSZZVWMFCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FN2/c1-7-10-16-31-28-33-23-27-49-44-40(33)38(29-31)45(5,6)42-39(47)21-20-36(41(42)44)37(46(49,8-2)9-3)24-26-48-25-22-32-17-12-14-19-35(32)43(48)34-18-13-11-15-30(34)4/h11-15,17-23,25,27-29,37H,7-10,16,24,26H2,1-6H3/q+2.
What are the key properties of 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 648.91 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-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 123219906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).