4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

C15H29N2O3+ — CID 163166433

IUPAC4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESCC1CC[NH+](CC(=O)C2CCC([NH+]([O-])O)CC2)C(C)C1
InChIInChI=1S/C15H28N2O3/c1-11-7-8-16(12(2)9-11)10-15(18)13-3-5-14(6-4-13)17(19)20/h11-14,17,19H,3-10H2,1-2H3/p+1
InChIKeyAAKYTOUIXVDKMV-UHFFFAOYSA-O
MW285.41 g/mol
LogP-0.41
Rot. Bonds4

About 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (PubChem CID 163166433) has the molecular formula C15H29N2O3+ and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.

Molecular Properties

Compound Name4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
PubChem CID163166433
Molecular FormulaC15H29N2O3+
Molecular Weight285.41 g/mol
Exact Mass285.22
IUPAC Name4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESCC1CC[NH+](CC(=O)C2CCC([NH+]([O-])O)CC2)C(C)C1
InChIInChI=1S/C15H28N2O3/c1-11-7-8-16(12(2)9-11)10-15(18)13-3-5-14(6-4-13)17(19)20/h11-14,17,19H,3-10H2,1-2H3/p+1
InChIKeyAAKYTOUIXVDKMV-UHFFFAOYSA-O
XLogP-0.41
TPSA69.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The IUPAC name of 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (CID 163166433) is 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.
What is the SMILES notation for 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The canonical SMILES for 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is CC1CC[NH+](CC(=O)C2CCC([NH+]([O-])O)CC2)C(C)C1.
What is the InChIKey of 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The InChIKey is AAKYTOUIXVDKMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N2O3/c1-11-7-8-16(12(2)9-11)10-15(18)13-3-5-14(6-4-13)17(19)20/h11-14,17,19H,3-10H2,1-2H3/p+1.
What are the key properties of 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide has a molecular weight of 285.41 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is sourced from PubChem (CID 163166433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).