3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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

C42H43FN2O+2 — CID 123146680

IUPAC3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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(c1c[n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H43FN2O/c1-7-10-13-26-22-27-19-21-45-39-36(27)33(23-26)41(4,5)38-34(43)18-17-32(37(38)39)42(8-2,9-3)40(45)31-25-44-20-12-11-14-35(44)30-24-28(46-6)15-16-29(30)31/h11-12,14-25,40H,7-10,13H2,1-6H3/q+2
InChIKeyKKHKUJCCBJJJHW-UHFFFAOYSA-N
MW610.82 g/mol
LogP9.48
Rot. Bonds7

About 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 123146680) has the molecular formula C42H43FN2O+2 and a molecular weight of 610.82 g/mol. Its IUPAC name is 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 CID123146680
Molecular FormulaC42H43FN2O+2
Molecular Weight610.82 g/mol
Exact Mass610.33
IUPAC Name3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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(c1c[n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H43FN2O/c1-7-10-13-26-22-27-19-21-45-39-36(27)33(23-26)41(4,5)38-34(43)18-17-32(37(38)39)42(8-2,9-3)40(45)31-25-44-20-12-11-14-35(44)30-24-28(46-6)15-16-29(30)31/h11-12,14-25,40H,7-10,13H2,1-6H3/q+2
InChIKeyKKHKUJCCBJJJHW-UHFFFAOYSA-N
XLogP9.48
TPSA17.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 123146680) is 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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(c1c[n+]3ccccc3c3cc(OC)ccc13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 KKHKUJCCBJJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN2O/c1-7-10-13-26-22-27-19-21-45-39-36(27)33(23-26)41(4,5)38-34(43)18-17-32(37(38)39)42(8-2,9-3)40(45)31-25-44-20-12-11-14-35(44)30-24-28(46-6)15-16-29(30)31/h11-12,14-25,40H,7-10,13H2,1-6H3/q+2.
What are the key properties of 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 610.82 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-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 123146680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).