4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

C116H111F7N4O4+4 — CID 160610511

IUPAC4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C
InChIInChI=1S/C30H29FNO.C29H26F4NO.C29H29FNO.C28H27FNO/c1-18-14-25-24-13-12-22(31)17-28(24)33-30(25)29(19(18)2)27-16-21(15-20-8-4-5-9-20)23-10-6-7-11-26(23)32(27)3;1-16-12-22-21-11-10-19(30)14-25(21)35-27(22)26(17(16)2)24-13-18(15-28(3,4)29(31,32)33)20-8-6-7-9-23(20)34(24)5;1-17-13-23-22-12-11-20(30)15-26(22)32-28(23)27(18(17)2)25-14-19(16-29(3,4)5)21-9-7-8-10-24(21)31(25)6;1-16(2)13-19-7-6-8-24-21(19)11-12-25(30(24)5)27-18(4)17(3)14-23-22-10-9-20(29)15-26(22)31-28(23)27/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3;6-14H,15H2,1-5H3;7-15H,16H2,1-6H3;6-12,14-16H,13H2,1-5H3/q4*+1
InChIKeySFBNOUPCIRBTDO-UHFFFAOYSA-N
MW1758.17 g/mol
LogP30.60
Rot. Bonds11

About 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (PubChem CID 160610511) has the molecular formula C116H111F7N4O4+4 and a molecular weight of 1758.17 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
PubChem CID160610511
Molecular FormulaC116H111F7N4O4+4
Molecular Weight1758.17 g/mol
Exact Mass1756.85
IUPAC Name4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C
InChIInChI=1S/C30H29FNO.C29H26F4NO.C29H29FNO.C28H27FNO/c1-18-14-25-24-13-12-22(31)17-28(24)33-30(25)29(19(18)2)27-16-21(15-20-8-4-5-9-20)23-10-6-7-11-26(23)32(27)3;1-16-12-22-21-11-10-19(30)14-25(21)35-27(22)26(17(16)2)24-13-18(15-28(3,4)29(31,32)33)20-8-6-7-9-23(20)34(24)5;1-17-13-23-22-12-11-20(30)15-26(22)32-28(23)27(18(17)2)25-14-19(16-29(3,4)5)21-9-7-8-10-24(21)31(25)6;1-16(2)13-19-7-6-8-24-21(19)11-12-25(30(24)5)27-18(4)17(3)14-23-22-10-9-20(29)15-26(22)31-28(23)27/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3;6-14H,15H2,1-5H3;7-15H,16H2,1-6H3;6-12,14-16H,13H2,1-5H3/q4*+1
InChIKeySFBNOUPCIRBTDO-UHFFFAOYSA-N
XLogP30.60
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001758.17
LogP ≤ 530.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium with MolForge

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Related Compounds

CID 118136336
CID 118136336
12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122666223
12-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 123796742
CID 132146147
CID 132146147
2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline
CID 134445840
3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline
CID 134445878
12-[3-(2-Carbazol-9-ylpropan-2-yl)-5-(2-methyl-4-phenanthren-9-ylbutan-2-yl)-4-[1-[2-(2-methylphenyl)dibenzofuran-1-yl]ethyl]-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 139553273
14-[(2R)-2-[(1R)-2-methyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,5-bis[3-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]propyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139553715
20-[(Z)-2-(6-tert-butyldibenzofuran-4-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]-15-propan-2-yl-7-[1-[4-(trifluoromethoxy)phenyl]ethyl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13(18),14,16,19,21-undecaene
CID 139573409
2,6,7-Trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140802300
6,20-Ditert-butyl-17-[4-(trifluoromethyl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;ethane
CID 144531054
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147226633

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The IUPAC name of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (CID 160610511) is 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The InChIKey is SFBNOUPCIRBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FNO.C29H26F4NO.C29H29FNO.C28H27FNO/c1-18-14-25-24-13-12-22(31)17-28(24)33-30(25)29(19(18)2)27-16-21(15-20-8-4-5-9-20)23-10-6-7-11-26(23)32(27)3;1-16-12-22-21-11-10-19(30)14-25(21)35-27(22)26(17(16)2)24-13-18(15-28(3,4)29(31,32)33)20-8-6-7-9-23(20)34(24)5;1-17-13-23-22-12-11-20(30)15-26(22)32-28(23)27(18(17)2)25-14-19(16-29(3,4)5)21-9-7-8-10-24(21)31(25)6;1-16(2)13-19-7-6-8-24-21(19)11-12-25(30(24)5)27-18(4)17(3)14-23-22-10-9-20(29)15-26(22)31-28(23)27/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3;6-14H,15H2,1-5H3;7-15H,16H2,1-6H3;6-12,14-16H,13H2,1-5H3/q4*+1.
What are the key properties of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium has a molecular weight of 1758.17 g/mol, XLogP of 30.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is sourced from PubChem (CID 160610511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).