4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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

C44H49FN2O+2 — CID 123724677

IUPAC4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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(C=C[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-9-12-15-30-18-20-34-38-32(30)23-26-47-41(38)39-35(21-22-36(45)40(39)42(34,5)6)43(7,10-2)44(47,11-3)24-27-46-25-14-13-16-37(46)33-28-31(48-8)19-17-29(33)4/h13-14,16-28H,9-12,15H2,1-8H3/q+2
InChIKeyMWKQAWWWKDRSPL-UHFFFAOYSA-N
MW640.89 g/mol
LogP10.14
Rot. Bonds9

About 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 123724677) has the molecular formula C44H49FN2O+2 and a molecular weight of 640.89 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 CID123724677
Molecular FormulaC44H49FN2O+2
Molecular Weight640.89 g/mol
Exact Mass640.38
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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(C=C[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-9-12-15-30-18-20-34-38-32(30)23-26-47-41(38)39-35(21-22-36(45)40(39)42(34,5)6)43(7,10-2)44(47,11-3)24-27-46-25-14-13-16-37(46)33-28-31(48-8)19-17-29(33)4/h13-14,16-28H,9-12,15H2,1-8H3/q+2
InChIKeyMWKQAWWWKDRSPL-UHFFFAOYSA-N
XLogP10.14
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 510.14
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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 23630699
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CID 23630701
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CID 44142282
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CID 73053
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 123724677) is 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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(C=C[n+]1ccccc1-c1cc(OC)ccc1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 MWKQAWWWKDRSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN2O/c1-9-12-15-30-18-20-34-38-32(30)23-26-47-41(38)39-35(21-22-36(45)40(39)42(34,5)6)43(7,10-2)44(47,11-3)24-27-46-25-14-13-16-37(46)33-28-31(48-8)19-17-29(33)4/h13-14,16-28H,9-12,15H2,1-8H3/q+2.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-9-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 640.89 g/mol, XLogP of 10.14, 9 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-[2-[2-(5-methoxy-2-methylphenyl)pyridin-1-ium-1-yl]ethenyl]-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 123724677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).