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

C46H47FN2+2 — CID 123515867

IUPAC3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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(C1C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H47FN2/c1-7-10-13-29-25-31-21-23-49-44-39(31)37(26-29)45(5,6)42-38(47)19-18-34(40(42)44)41(46(49,8-2)9-3)36-27-48-22-20-30-14-11-12-15-32(30)43(48)35-24-28(4)16-17-33(35)36/h11-12,14-26,36,41H,7-10,13,27H2,1-6H3/q+2
InChIKeyGHBCWSOQGRHLCQ-UHFFFAOYSA-N
MW646.89 g/mol
LogP10.74
Rot. Bonds6

About 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 123515867) has the molecular formula C46H47FN2+2 and a molecular weight of 646.89 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 CID123515867
Molecular FormulaC46H47FN2+2
Molecular Weight646.89 g/mol
Exact Mass646.37
IUPAC Name3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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(C1C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C46H47FN2/c1-7-10-13-29-25-31-21-23-49-44-39(31)37(26-29)45(5,6)42-38(47)19-18-34(40(42)44)41(46(49,8-2)9-3)36-27-48-22-20-30-14-11-12-15-32(30)43(48)35-24-28(4)16-17-33(35)36/h11-12,14-26,36,41H,7-10,13,27H2,1-6H3/q+2
InChIKeyGHBCWSOQGRHLCQ-UHFFFAOYSA-N
XLogP10.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 123515867) is 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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(C1C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 GHBCWSOQGRHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN2/c1-7-10-13-29-25-31-21-23-49-44-39(31)37(26-29)45(5,6)42-38(47)19-18-34(40(42)44)41(46(49,8-2)9-3)36-27-48-22-20-30-14-11-12-15-32(30)43(48)35-24-28(4)16-17-33(35)36/h11-12,14-26,36,41H,7-10,13,27H2,1-6H3/q+2.
What are the key properties of 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 646.89 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-(2-methyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-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 123515867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).