1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride

C14H20ClNO — CID 2841053

IUPAC1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
InChIKeyXIROGEVVNHGHFZ-UHFFFAOYSA-N
MW253.77 g/mol
LogP-1.67
Rot. Bonds4

About 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride

1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride (PubChem CID 2841053) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride.

Molecular Properties

Compound Name1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride
PubChem CID2841053
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
InChIKeyXIROGEVVNHGHFZ-UHFFFAOYSA-N
XLogP-1.67
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The IUPAC name of 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride (CID 2841053) is 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride.
What is the SMILES notation for 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The canonical SMILES for 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride is O=C(CC[NH+]1CCCCC1)c1ccccc1.[Cl-].
What is the InChIKey of 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The InChIKey is XIROGEVVNHGHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H.
What are the key properties of 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride?
1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride has a molecular weight of 253.77 g/mol, XLogP of -1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-piperidin-1-ium-1-ylpropan-1-one chloride is sourced from PubChem (CID 2841053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).