6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine

C19H24FN2+ — CID 23815962

IUPAC6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
SMILESNCCCCCC[n+]1ccccc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H24FN2/c20-18-11-8-17(9-12-18)10-13-19-7-3-6-16-22(19)15-5-2-1-4-14-21/h3,6-13,16H,1-2,4-5,14-15,21H2/q+1/b13-10+
InChIKeyKSBIBNMFSSMXRK-JLHYYAGUSA-N
MW299.41 g/mol
LogP3.80
Rot. Bonds8

About 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine

6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine (PubChem CID 23815962) has the molecular formula C19H24FN2+ and a molecular weight of 299.41 g/mol. Its IUPAC name is 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
PubChem CID23815962
Molecular FormulaC19H24FN2+
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
SMILESNCCCCCC[n+]1ccccc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H24FN2/c20-18-11-8-17(9-12-18)10-13-19-7-3-6-16-22(19)15-5-2-1-4-14-21/h3,6-13,16H,1-2,4-5,14-15,21H2/q+1/b13-10+
InChIKeyKSBIBNMFSSMXRK-JLHYYAGUSA-N
XLogP3.80
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The IUPAC name of 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine (CID 23815962) is 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine.
What is the SMILES notation for 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The canonical SMILES for 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine is NCCCCCC[n+]1ccccc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The InChIKey is KSBIBNMFSSMXRK-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H24FN2/c20-18-11-8-17(9-12-18)10-13-19-7-3-6-16-22(19)15-5-2-1-4-14-21/h3,6-13,16H,1-2,4-5,14-15,21H2/q+1/b13-10+.
What are the key properties of 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine is sourced from PubChem (CID 23815962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).