3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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

C45H45FN2+2 — CID 123343953

IUPAC3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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)C(CC)(CC)C(C1C[n+]3ccc5ccccc5c3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H45FN2/c1-6-9-14-28-25-30-22-24-48-43-38(30)36(26-28)44(4,5)41-37(46)20-19-34(39(41)43)40(45(48,7-2)8-3)35-27-47-23-21-29-15-10-11-16-31(29)42(47)33-18-13-12-17-32(33)35/h10-13,15-26,35,40H,6-9,14,27H2,1-5H3/q+2
InChIKeyMRFLAJPGOMSHJG-UHFFFAOYSA-N
MW632.87 g/mol
LogP10.43
Rot. Bonds6

About 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 123343953) has the molecular formula C45H45FN2+2 and a molecular weight of 632.87 g/mol. Its IUPAC name is 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 CID123343953
Molecular FormulaC45H45FN2+2
Molecular Weight632.87 g/mol
Exact Mass632.36
IUPAC Name3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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)C(CC)(CC)C(C1C[n+]3ccc5ccccc5c3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H45FN2/c1-6-9-14-28-25-30-22-24-48-43-38(30)36(26-28)44(4,5)41-37(46)20-19-34(39(41)43)40(45(48,7-2)8-3)35-27-47-23-21-29-15-10-11-16-31(29)42(47)33-18-13-12-17-32(33)35/h10-13,15-26,35,40H,6-9,14,27H2,1-5H3/q+2
InChIKeyMRFLAJPGOMSHJG-UHFFFAOYSA-N
XLogP10.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 510.43
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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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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Related Compounds

16,16-Diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 15281330
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159304
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326419
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
(1R)-2-methyl-2,9-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8,10,12,14,16-heptaene
CID 9992778
1-[[6-[(4-Aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
CID 10255017
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
Quinolinium, 1,1a(2),1a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729420

Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 123343953) is 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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)C(CC)(CC)C(C1C[n+]3ccc5ccccc5c3-c3ccccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 MRFLAJPGOMSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN2/c1-6-9-14-28-25-30-22-24-48-43-38(30)36(26-28)44(4,5)41-37(46)20-19-34(39(41)43)40(45(48,7-2)8-3)35-27-47-23-21-29-15-10-11-16-31(29)42(47)33-18-13-12-17-32(33)35/h10-13,15-26,35,40H,6-9,14,27H2,1-5H3/q+2.
What are the key properties of 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 632.87 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl)-9,9-diethyl-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 123343953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).