4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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

C45H53FN2O+2 — CID 123428233

IUPAC4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CCCc1ccc(OC)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H53FN2O/c1-9-12-16-30-20-22-35-39-33(30)25-28-48-42(39)40-36(23-24-37(46)41(40)43(35,4)5)44(6,10-2)45(48,11-3)26-15-17-31-19-21-32(49-8)29-34(31)38-18-13-14-27-47(38)7/h13-14,18-25,27-29H,9-12,15-17,26H2,1-8H3/q+2
InChIKeyHFGZQXGAHRVUSW-UHFFFAOYSA-N
MW656.93 g/mol
LogP10.22
Rot. Bonds11

About 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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

4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 123428233) has the molecular formula C45H53FN2O+2 and a molecular weight of 656.93 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 Name4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 CID123428233
Molecular FormulaC45H53FN2O+2
Molecular Weight656.93 g/mol
Exact Mass656.41
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CCCc1ccc(OC)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H53FN2O/c1-9-12-16-30-20-22-35-39-33(30)25-28-48-42(39)40-36(23-24-37(46)41(40)43(35,4)5)44(6,10-2)45(48,11-3)26-15-17-31-19-21-32(49-8)29-34(31)38-18-13-14-27-47(38)7/h13-14,18-25,27-29H,9-12,15-17,26H2,1-8H3/q+2
InChIKeyHFGZQXGAHRVUSW-UHFFFAOYSA-N
XLogP10.22
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.93
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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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Related Compounds

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CID 15982063
16,16-Bis(3-methoxyphenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
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3-(2-Methoxy-6-pyridin-3-yl-1-naphthyl)pyridine
CID 11544136
1-[[3-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630699
1-[[4-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630701
4-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]isoquinoline
CID 25131494
3-(2-Fluorophenyl)-7-methoxyisoquinoline
CID 44142279
7-Methoxy-3-pyridin-3-ylisoquinoline
CID 44142282
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine
CID 137647266
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine;hydrochloride
CID 137650520

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 123428233) is 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CCCc1ccc(OC)cc1-c1cccc[n+]1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 HFGZQXGAHRVUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53FN2O/c1-9-12-16-30-20-22-35-39-33(30)25-28-48-42(39)40-36(23-24-37(46)41(40)43(35,4)5)44(6,10-2)45(48,11-3)26-15-17-31-19-21-32(49-8)29-34(31)38-18-13-14-27-47(38)7/h13-14,18-25,27-29H,9-12,15-17,26H2,1-8H3/q+2.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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?
4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 656.93 g/mol, XLogP of 10.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-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 123428233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).