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

C43H49FN2O+2 — CID 123278336

IUPAC3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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(CCc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2O/c1-8-11-14-28-25-30-22-24-46-41-38(30)35(26-28)42(4,5)40-36(44)21-19-32(39(40)41)34(43(46,9-2)10-3)20-17-29-16-18-31(47-7)27-33(29)37-15-12-13-23-45(37)6/h12-13,15-16,18-19,21-27,34H,8-11,14,17,20H2,1-7H3/q+2
InChIKeyHHAUSGTTWFNVMO-UHFFFAOYSA-N
MW628.88 g/mol
LogP9.66
Rot. Bonds10

About 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 123278336) has the molecular formula C43H49FN2O+2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 CID123278336
Molecular FormulaC43H49FN2O+2
Molecular Weight628.88 g/mol
Exact Mass628.38
IUPAC Name3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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(CCc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H49FN2O/c1-8-11-14-28-25-30-22-24-46-41-38(30)35(26-28)42(4,5)40-36(44)21-19-32(39(40)41)34(43(46,9-2)10-3)20-17-29-16-18-31(47-7)27-33(29)37-15-12-13-23-45(37)6/h12-13,15-16,18-19,21-27,34H,8-11,14,17,20H2,1-7H3/q+2
InChIKeyHHAUSGTTWFNVMO-UHFFFAOYSA-N
XLogP9.66
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 123278336) is 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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(CCc1ccc(OC)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 HHAUSGTTWFNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN2O/c1-8-11-14-28-25-30-22-24-46-41-38(30)35(26-28)42(4,5)40-36(44)21-19-32(39(40)41)34(43(46,9-2)10-3)20-17-29-16-18-31(47-7)27-33(29)37-15-12-13-23-45(37)6/h12-13,15-16,18-19,21-27,34H,8-11,14,17,20H2,1-7H3/q+2.
What are the key properties of 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 628.88 g/mol, XLogP of 9.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-14-fluoro-10-[2-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethyl]-19,19-dimethyl-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 123278336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).