16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene

C39H42F2N4+2 — CID 123542903

IUPAC16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
SMILESCCC1(CCC[n+]2ccccc2-c2c(C)cc(F)cc2F)c2cccc3nc(C(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC
InChIInChI=1S/C39H42F2N4/c1-7-38(6)39(8-2,20-14-22-43-21-12-11-19-33(43)34-26(5)23-27(40)24-29(34)41)28-15-13-16-30-35(28)37-44(36(42-30)25(3)4)31-17-9-10-18-32(31)45(37)38/h9-13,15-19,21,23-25H,7-8,14,20,22H2,1-6H3/q+2
InChIKeyROKADTVOBUNOEP-UHFFFAOYSA-N
MW604.79 g/mol
LogP8.86
Rot. Bonds8

About 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene

16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene (PubChem CID 123542903) has the molecular formula C39H42F2N4+2 and a molecular weight of 604.79 g/mol. Its IUPAC name is 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene.

Molecular Properties

Compound Name16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
PubChem CID123542903
Molecular FormulaC39H42F2N4+2
Molecular Weight604.79 g/mol
Exact Mass604.34
IUPAC Name16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
SMILESCCC1(CCC[n+]2ccccc2-c2c(C)cc(F)cc2F)c2cccc3nc(C(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC
InChIInChI=1S/C39H42F2N4/c1-7-38(6)39(8-2,20-14-22-43-21-12-11-19-33(43)34-26(5)23-27(40)24-29(34)41)28-15-13-16-30-35(28)37-44(36(42-30)25(3)4)31-17-9-10-18-32(31)45(37)38/h9-13,15-19,21,23-25H,7-8,14,20,22H2,1-6H3/q+2
InChIKeyROKADTVOBUNOEP-UHFFFAOYSA-N
XLogP8.86
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene with MolForge

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Related Compounds

7-ethyl-9,11-difluoro-7-methyl-6-[3-[2-(1-methyltetrazol-5-yl)pyridin-1-ium-1-yl]propyl]-6-propylbenzo[a]quinolizin-5-ium
CID 123923762
2-(2,4-difluoro-6-methylphenyl)-1-(2,6-dimethylphenyl)benzimidazole
CID 170293570
6-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]-8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium
CID 91201362
9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123803444
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427
9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium
CID 123758344
9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123263742
1-butyl-3-(3-fluorophenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 3958246
1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
CID 141373105
1-butyl-2-methylpyridin-1-ium
CID 13240378
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 3666189

Frequently Asked Questions

What is the IUPAC name of 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The IUPAC name of 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene (CID 123542903) is 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene.
What is the SMILES notation for 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The canonical SMILES for 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene is CCC1(CCC[n+]2ccccc2-c2c(C)cc(F)cc2F)c2cccc3nc(C(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC.
What is the InChIKey of 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The InChIKey is ROKADTVOBUNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4/c1-7-38(6)39(8-2,20-14-22-43-21-12-11-19-33(43)34-26(5)23-27(40)24-29(34)41)28-15-13-16-30-35(28)37-44(36(42-30)25(3)4)31-17-9-10-18-32(31)45(37)38/h9-13,15-19,21,23-25H,7-8,14,20,22H2,1-6H3/q+2.
What are the key properties of 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene has a molecular weight of 604.79 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]propyl]-16,17-diethyl-17-methyl-9-propan-2-yl-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene is sourced from PubChem (CID 123542903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).