5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C29H27FNO+ — CID 123195423

IUPAC5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C
InChIInChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-13-25(22)30)21-11-14-26(31(4)17-21)28-19(3)9-12-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1
InChIKeyFNBSJCLIKQSCIH-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.39
Rot. Bonds4

About 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123195423) has the molecular formula C29H27FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123195423
Molecular FormulaC29H27FNO+
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Name5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C
InChIInChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-13-25(22)30)21-11-14-26(31(4)17-21)28-19(3)9-12-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1
InChIKeyFNBSJCLIKQSCIH-UHFFFAOYSA-N
XLogP7.39
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

NM-2201
CID 91864534
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
Jwh-367
CID 44418330
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Methanone, (4-ethoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 45267043
(4-ethoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45270408
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
5-Dibenzofuran-2-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11467328

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123195423) is 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C.
What is the InChIKey of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is FNBSJCLIKQSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-13-25(22)30)21-11-14-26(31(4)17-21)28-19(3)9-12-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1.
What are the key properties of 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123195423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).