2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium

C27H25FNO+ — CID 146786178

IUPAC2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(F)c4ccccc4c23)cc1C(C)C
InChIInChI=1S/C27H25FNO/c1-15(2)21-12-23(29(5)14-17(21)4)25-16(3)10-11-20-26-19-9-7-6-8-18(19)22(28)13-24(26)30-27(20)25/h6-15H,1-5H3/q+1
InChIKeyFNTHMSKIYPVCMM-UHFFFAOYSA-N
MW398.50 g/mol
LogP7.11
Rot. Bonds2

About 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium

2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium (PubChem CID 146786178) has the molecular formula C27H25FNO+ and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
PubChem CID146786178
Molecular FormulaC27H25FNO+
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(F)c4ccccc4c23)cc1C(C)C
InChIInChI=1S/C27H25FNO/c1-15(2)21-12-23(29(5)14-17(21)4)25-16(3)10-11-20-26-19-9-7-6-8-18(19)22(28)13-24(26)30-27(20)25/h6-15H,1-5H3/q+1
InChIKeyFNTHMSKIYPVCMM-UHFFFAOYSA-N
XLogP7.11
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

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CID 10028621

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium (CID 146786178) is 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(F)c4ccccc4c23)cc1C(C)C.
What is the InChIKey of 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is FNTHMSKIYPVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FNO/c1-15(2)21-12-23(29(5)14-17(21)4)25-16(3)10-11-20-26-19-9-7-6-8-18(19)22(28)13-24(26)30-27(20)25/h6-15H,1-5H3/q+1.
What are the key properties of 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 398.50 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 146786178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).