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

C30H29FNO+ — CID 153464303

IUPAC4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C30H29FNO/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/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3/q+1
InChIKeyUCRAMQLLVRIHPP-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.72
Rot. Bonds3

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

4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium (PubChem CID 153464303) has the molecular formula C30H29FNO+ and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
PubChem CID153464303
Molecular FormulaC30H29FNO+
Molecular Weight438.57 g/mol
Exact Mass438.22
IUPAC Name4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C30H29FNO/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/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3/q+1
InChIKeyUCRAMQLLVRIHPP-UHFFFAOYSA-N
XLogP7.72
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.72
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 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-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-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole
CID 45272116
6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
(6-methoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 11233636
(6-Methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
CID 11176619
(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
(4-Methoxynaphthalen-1-yl)-(2-methyl-1-propylindol-3-yl)methanone
CID 45272115
6-Ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
CID 54585821
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
2-(2-Methyl-1-benzofuran-3-yl)quinoline;perchloric acid
CID 24207056
1-Dibenzofuran-4-ylisoquinoline
CID 459769
5-Methyl-2-(1-methylethyl)phenyl 8-methyl-2-phenyl-4-quinolinecarboxylate
CID 1925989

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The IUPAC name of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium (CID 153464303) is 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium is Cc1cc2c(oc3cc(F)ccc32)c(-c2cc(CC3CCCC3)c3ccccc3[n+]2C)c1C.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The InChIKey is UCRAMQLLVRIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FNO/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/h6-7,10-14,16-17,20H,4-5,8-9,15H2,1-3H3/q+1.
What are the key properties of 4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
4-(cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium has a molecular weight of 438.57 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 153464303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).