piperidin-1-ium-4,4-diol

C5H12NO2+ — CID 6931244

IUPACpiperidin-1-ium-4,4-diol
SMILESOC1(O)CC[NH2+]CC1
InChIInChI=1S/C5H11NO2/c7-5(8)1-3-6-4-2-5/h6-8H,1-4H2/p+1
InChIKeyTUDHHJQPQZFEIH-UHFFFAOYSA-O
MW118.16 g/mol
LogP-1.98
Rot. Bonds

About piperidin-1-ium-4,4-diol

piperidin-1-ium-4,4-diol (PubChem CID 6931244) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is piperidin-1-ium-4,4-diol.

Molecular Properties

Compound Namepiperidin-1-ium-4,4-diol
PubChem CID6931244
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Namepiperidin-1-ium-4,4-diol
SMILESOC1(O)CC[NH2+]CC1
InChIInChI=1S/C5H11NO2/c7-5(8)1-3-6-4-2-5/h6-8H,1-4H2/p+1
InChIKeyTUDHHJQPQZFEIH-UHFFFAOYSA-O
XLogP-1.98
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4,4-diol?
The IUPAC name of piperidin-1-ium-4,4-diol (CID 6931244) is piperidin-1-ium-4,4-diol.
What is the SMILES notation for piperidin-1-ium-4,4-diol?
The canonical SMILES for piperidin-1-ium-4,4-diol is OC1(O)CC[NH2+]CC1.
What is the InChIKey of piperidin-1-ium-4,4-diol?
The InChIKey is TUDHHJQPQZFEIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2/c7-5(8)1-3-6-4-2-5/h6-8H,1-4H2/p+1.
What are the key properties of piperidin-1-ium-4,4-diol?
piperidin-1-ium-4,4-diol has a molecular weight of 118.16 g/mol, XLogP of -1.98, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4,4-diol is sourced from PubChem (CID 6931244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).