5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

C29H27FNO+ — CID 153464857

IUPAC5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C
InChIInChI=1S/C29H27FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3/q+1
InChIKeyKSJAHZYSJRZUHF-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.41
Rot. Bonds3

About 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (PubChem CID 153464857) has the molecular formula C29H27FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
PubChem CID153464857
Molecular FormulaC29H27FNO+
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Name5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C
InChIInChI=1S/C29H27FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3/q+1
InChIKeyKSJAHZYSJRZUHF-UHFFFAOYSA-N
XLogP7.41
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.41
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'}

Analyze 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881
3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
CID 163577327
4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
CID 169322189
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164808080
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The IUPAC name of 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (CID 153464857) is 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C.
What is the InChIKey of 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The InChIKey is KSJAHZYSJRZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3/q+1.
What are the key properties of 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 153464857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).