3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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

C43H47FN2+2 — CID 123136386

IUPAC3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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)CC(CC)(C(CCC)C1C[n+]3ccccc3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-6-9-15-28-24-29-21-23-46-27-43(8-3,34-19-20-36(44)40-39(34)41(46)38(29)35(25-28)42(40,4)5)33(14-7-2)32-26-45-22-13-12-18-37(45)31-17-11-10-16-30(31)32/h10-13,16-25,32-33H,6-9,14-15,26-27H2,1-5H3/q+2
InChIKeyQKZMFSJJFMMXLZ-UHFFFAOYSA-N
MW610.86 g/mol
LogP9.74
Rot. Bonds8

About 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 123136386) has the molecular formula C43H47FN2+2 and a molecular weight of 610.86 g/mol. Its IUPAC name is 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 CID123136386
Molecular FormulaC43H47FN2+2
Molecular Weight610.86 g/mol
Exact Mass610.37
IUPAC Name3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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)CC(CC)(C(CCC)C1C[n+]3ccccc3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-6-9-15-28-24-29-21-23-46-27-43(8-3,34-19-20-36(44)40-39(34)41(46)38(29)35(25-28)42(40,4)5)33(14-7-2)32-26-45-22-13-12-18-37(45)31-17-11-10-16-30(31)32/h10-13,16-25,32-33H,6-9,14-15,26-27H2,1-5H3/q+2
InChIKeyQKZMFSJJFMMXLZ-UHFFFAOYSA-N
XLogP9.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 123136386) is 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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)CC(CC)(C(CCC)C1C[n+]3ccccc3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 QKZMFSJJFMMXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN2/c1-6-9-15-28-24-29-21-23-46-27-43(8-3,34-19-20-36(44)40-39(34)41(46)38(29)35(25-28)42(40,4)5)33(14-7-2)32-26-45-22-13-12-18-37(45)31-17-11-10-16-30(31)32/h10-13,16-25,32-33H,6-9,14-15,26-27H2,1-5H3/q+2.
What are the key properties of 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 610.86 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)butyl]-10-ethyl-14-fluoro-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 123136386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).