2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one

C18H35N4O2+ — CID 69104699

IUPAC2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one
SMILESNC(CN1CCC(O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C18H35N4O2/c19-17(14-21-10-6-16(23)7-11-21)18(24)22(12-2-1-3-13-22)15-4-8-20-9-5-15/h15-17,20,23H,1-14,19H2/q+1
InChIKeyIOTTXZYPFUXQLS-UHFFFAOYSA-N
MW339.50 g/mol
LogP0.05
Rot. Bonds4

About 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one

2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one (PubChem CID 69104699) has the molecular formula C18H35N4O2+ and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one
PubChem CID69104699
Molecular FormulaC18H35N4O2+
Molecular Weight339.50 g/mol
Exact Mass339.28
IUPAC Name2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one
SMILESNC(CN1CCC(O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C18H35N4O2/c19-17(14-21-10-6-16(23)7-11-21)18(24)22(12-2-1-3-13-22)15-4-8-20-9-5-15/h15-17,20,23H,1-14,19H2/q+1
InChIKeyIOTTXZYPFUXQLS-UHFFFAOYSA-N
XLogP0.05
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one?
The IUPAC name of 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one (CID 69104699) is 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one is NC(CN1CCC(O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1.
What is the InChIKey of 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one?
The InChIKey is IOTTXZYPFUXQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N4O2/c19-17(14-21-10-6-16(23)7-11-21)18(24)22(12-2-1-3-13-22)15-4-8-20-9-5-15/h15-17,20,23H,1-14,19H2/q+1.
What are the key properties of 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one?
2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one has a molecular weight of 339.50 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxypiperidin-1-yl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 69104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).