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

C44H49FN2O+2 — CID 123995290

IUPAC4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C)(CC)C(CC)(CC1Cc3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-8-11-14-28-17-19-34-38-32(28)22-24-47-41(38)39-35(20-21-36(45)40(39)42(34,4)5)44(10-3,43(47,6)9-2)27-30-25-29-16-18-31(48-7)26-33(29)37-15-12-13-23-46(30)37/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyUXPUDAZDQAIMGQ-UHFFFAOYSA-N
MW640.89 g/mol
LogP9.85
Rot. Bonds8

About 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 123995290) has the molecular formula C44H49FN2O+2 and a molecular weight of 640.89 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 Name4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 CID123995290
Molecular FormulaC44H49FN2O+2
Molecular Weight640.89 g/mol
Exact Mass640.38
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C)(CC)C(CC)(CC1Cc3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C44H49FN2O/c1-8-11-14-28-17-19-34-38-32(28)22-24-47-41(38)39-35(20-21-36(45)40(39)42(34,4)5)44(10-3,43(47,6)9-2)27-30-25-29-16-18-31(48-7)26-33(29)37-15-12-13-23-46(30)37/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2
InChIKeyUXPUDAZDQAIMGQ-UHFFFAOYSA-N
XLogP9.85
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 123995290) is 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 CCCCc1ccc2c3c4[n+](ccc13)C(C)(CC)C(CC)(CC1Cc3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 UXPUDAZDQAIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN2O/c1-8-11-14-28-17-19-34-38-32(28)22-24-47-41(38)39-35(20-21-36(45)40(39)42(34,4)5)44(10-3,43(47,6)9-2)27-30-25-29-16-18-31(48-7)26-33(29)37-15-12-13-23-46(30)37/h12-13,15-24,26,30H,8-11,14,25,27H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 640.89 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,10-diethyl-14-fluoro-10-[(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)methyl]-9,19,19-trimethyl-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 123995290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).