1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol

C16H26NO+ — CID 15925842

IUPAC1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol
SMILESCCC(O)C[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C16H26NO/c1-3-16(18)13-17(2)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-13H2,1-2H3/q+1
InChIKeyOKBFMJPYDMYYTA-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.78
Rot. Bonds4

About 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol

1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol (PubChem CID 15925842) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol
PubChem CID15925842
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol
SMILESCCC(O)C[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C16H26NO/c1-3-16(18)13-17(2)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-13H2,1-2H3/q+1
InChIKeyOKBFMJPYDMYYTA-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol?
The IUPAC name of 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol (CID 15925842) is 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol.
What is the SMILES notation for 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol?
The canonical SMILES for 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol is CCC(O)C[N+]1(C)CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol?
The InChIKey is OKBFMJPYDMYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO/c1-3-16(18)13-17(2)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-13H2,1-2H3/q+1.
What are the key properties of 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol?
1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol has a molecular weight of 248.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-phenylpiperidin-1-ium-1-yl)butan-2-ol is sourced from PubChem (CID 15925842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).