5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium

C29H27FNO+ — CID 153464364

IUPAC5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)c1C
InChIInChI=1S/C29H27FNO/c1-17-15-24-23-12-11-20(30)16-27(23)32-29(24)28(18(17)2)26-14-13-22-21(19-7-4-5-8-19)9-6-10-25(22)31(26)3/h6,9-16,19H,4-5,7-8H2,1-3H3/q+1
InChIKeyQDZQEXUQCDIPID-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.64
Rot. Bonds2

About 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium

5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium (PubChem CID 153464364) has the molecular formula C29H27FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
PubChem CID153464364
Molecular FormulaC29H27FNO+
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Name5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)c1C
InChIInChI=1S/C29H27FNO/c1-17-15-24-23-12-11-20(30)16-27(23)32-29(24)28(18(17)2)26-14-13-22-21(19-7-4-5-8-19)9-6-10-25(22)31(26)3/h6,9-16,19H,4-5,7-8H2,1-3H3/q+1
InChIKeyQDZQEXUQCDIPID-UHFFFAOYSA-N
XLogP7.64
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
(4-ethoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
CID 45268712
(4-ethoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 45270409
6-Ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
CID 54585821
1-Dibenzofuran-4-ylisoquinoline
CID 459769
(2-Fluorophenyl) 10-methylacridin-10-ium-3-carboxylate
CID 123616614
19-Methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 134948701
8-[(R)-1-benzofuran-5-yl-(4-fluorophenyl)methyl]quinoline
CID 134956522
9-Fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one
CID 164684232
18-Fluoro-3,9-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one
CID 164686307
9-Fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one
CID 164686308
18-Fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaen-21-one
CID 164686832

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The IUPAC name of 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium (CID 153464364) is 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium is Cc1cc2c(oc3cc(F)ccc32)c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)c1C.
What is the InChIKey of 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The InChIKey is QDZQEXUQCDIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-17-15-24-23-12-11-20(30)16-27(23)32-29(24)28(18(17)2)26-14-13-22-21(19-7-4-5-8-19)9-6-10-25(22)31(26)3/h6,9-16,19H,4-5,7-8H2,1-3H3/q+1.
What are the key properties of 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 153464364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).