3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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

C43H49FN2+2 — CID 91254996

IUPAC3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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[n+]1ccccc1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2/c1-8-11-17-30-27-31-22-25-46-40-37(31)34(28-30)41(5,6)39-35(44)21-20-33(38(39)40)42(7,9-2)43(46,10-3)23-26-45-24-15-14-19-36(45)32-18-13-12-16-29(32)4/h12-16,18-22,24-25,27-28H,8-11,17,23,26H2,1-7H3/q+2
InChIKeyOWWHERBECFTWFO-UHFFFAOYSA-N
MW612.88 g/mol
LogP10.06
Rot. Bonds9

About 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 91254996) has the molecular formula C43H49FN2+2 and a molecular weight of 612.88 g/mol. Its IUPAC name is 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 CID91254996
Molecular FormulaC43H49FN2+2
Molecular Weight612.88 g/mol
Exact Mass612.39
IUPAC Name3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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[n+]1ccccc1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2/c1-8-11-17-30-27-31-22-25-46-40-37(31)34(28-30)41(5,6)39-35(44)21-20-33(38(39)40)42(7,9-2)43(46,10-3)23-26-45-24-15-14-19-36(45)32-18-13-12-16-29(32)4/h12-16,18-22,24-25,27-28H,8-11,17,23,26H2,1-7H3/q+2
InChIKeyOWWHERBECFTWFO-UHFFFAOYSA-N
XLogP10.06
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 91254996) is 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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[n+]1ccccc1-c1ccccc1C)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 OWWHERBECFTWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN2/c1-8-11-17-30-27-31-22-25-46-40-37(31)34(28-30)41(5,6)39-35(44)21-20-33(38(39)40)42(7,9-2)43(46,10-3)23-26-45-24-15-14-19-36(45)32-18-13-12-16-29(32)4/h12-16,18-22,24-25,27-28H,8-11,17,23,26H2,1-7H3/q+2.
What are the key properties of 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 612.88 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-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 91254996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).