4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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

C48H50F2N2+2 — CID 123245384

IUPAC4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C[n+]1ccc3cccc5c3c1-c1c(C)ccc(F)c1C5(C)C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C48H50F2N2/c1-9-12-14-29-18-20-34-40-31(29)24-26-52-45(40)41-32(19-22-37(50)43(41)47(34,7)8)35(48(52,10-2)11-3)27-51-25-23-30-15-13-16-33-39(30)44(51)38-28(4)17-21-36(49)42(38)46(33,5)6/h13,15-26,35H,9-12,14,27H2,1-8H3/q+2
InChIKeySVUIYSKMESBYAA-UHFFFAOYSA-N
MW692.94 g/mol
LogP11.42
Rot. Bonds7

About 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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

4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 123245384) has the molecular formula C48H50F2N2+2 and a molecular weight of 692.94 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 Name4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 CID123245384
Molecular FormulaC48H50F2N2+2
Molecular Weight692.94 g/mol
Exact Mass692.39
IUPAC Name4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C[n+]1ccc3cccc5c3c1-c1c(C)ccc(F)c1C5(C)C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C48H50F2N2/c1-9-12-14-29-18-20-34-40-31(29)24-26-52-45(40)41-32(19-22-37(50)43(41)47(34,7)8)35(48(52,10-2)11-3)27-51-25-23-30-15-13-16-33-39(30)44(51)38-28(4)17-21-36(49)42(38)46(33,5)6/h13,15-26,35H,9-12,14,27H2,1-8H3/q+2
InChIKeySVUIYSKMESBYAA-UHFFFAOYSA-N
XLogP11.42
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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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2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
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(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
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
16,16-Dipyridin-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
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CID 54580376

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 123245384) is 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C[n+]1ccc3cccc5c3c1-c1c(C)ccc(F)c1C5(C)C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 SVUIYSKMESBYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N2/c1-9-12-14-29-18-20-34-40-31(29)24-26-52-45(40)41-32(19-22-37(50)43(41)47(34,7)8)35(48(52,10-2)11-3)27-51-25-23-30-15-13-16-33-39(30)44(51)38-28(4)17-21-36(49)42(38)46(33,5)6/h13,15-26,35H,9-12,14,27H2,1-8H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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?
4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 692.94 g/mol, XLogP of 11.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9-diethyl-14-fluoro-10-[(6-fluoro-3,8,8-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-16-yl)methyl]-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 123245384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).