3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C46H53FN2+2 — CID 91583572

IUPAC3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCCC1(CC)C(C2Cc3ccc(C)cc3-c3cc(C)cc[n+]32)c2ccc(F)c3c2-c2c4c(cc(CCCC)cc4cc[n+]21)C3(C)C
InChIInChI=1S/C46H53FN2/c1-8-11-13-21-46(10-3)42(39-28-32-16-15-29(4)24-35(32)38-25-30(5)19-22-48(38)39)34-17-18-37(47)43-41(34)44-40-33(20-23-49(44)46)26-31(14-12-9-2)27-36(40)45(43,6)7/h15-20,22-27,39,42H,8-14,21,28H2,1-7H3/q+2
InChIKeyTWWFZSGXPNULBW-UHFFFAOYSA-N
MW652.94 g/mol
LogP11.07
Rot. Bonds9

About 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 91583572) has the molecular formula C46H53FN2+2 and a molecular weight of 652.94 g/mol. Its IUPAC name is 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 CID91583572
Molecular FormulaC46H53FN2+2
Molecular Weight652.94 g/mol
Exact Mass652.42
IUPAC Name3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCCC1(CC)C(C2Cc3ccc(C)cc3-c3cc(C)cc[n+]32)c2ccc(F)c3c2-c2c4c(cc(CCCC)cc4cc[n+]21)C3(C)C
InChIInChI=1S/C46H53FN2/c1-8-11-13-21-46(10-3)42(39-28-32-16-15-29(4)24-35(32)38-25-30(5)19-22-48(38)39)34-17-18-37(47)43-41(34)44-40-33(20-23-49(44)46)26-31(14-12-9-2)27-36(40)45(43,6)7/h15-20,22-27,39,42H,8-14,21,28H2,1-7H3/q+2
InChIKeyTWWFZSGXPNULBW-UHFFFAOYSA-N
XLogP11.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 91583572) is 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 CCCCCC1(CC)C(C2Cc3ccc(C)cc3-c3cc(C)cc[n+]32)c2ccc(F)c3c2-c2c4c(cc(CCCC)cc4cc[n+]21)C3(C)C.
What is the InChIKey of 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 TWWFZSGXPNULBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN2/c1-8-11-13-21-46(10-3)42(39-28-32-16-15-29(4)24-35(32)38-25-30(5)19-22-48(38)39)34-17-18-37(47)43-41(34)44-40-33(20-23-49(44)46)26-31(14-12-9-2)27-36(40)45(43,6)7/h15-20,22-27,39,42H,8-14,21,28H2,1-7H3/q+2.
What are the key properties of 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 652.94 g/mol, XLogP of 11.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9-ethyl-14-fluoro-19,19-dimethyl-9-pentyl-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 91583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).