3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

C13H25IN3O3+ — CID 163121885

IUPAC3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESNC1CCC(I)C[NH+]1CC(=O)C1CCCC([NH+]([O-])O)C1
InChIInChI=1S/C13H24IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,17,19H,1-8,15H2/p+1
InChIKeyIOOGECDBZCYVDP-UHFFFAOYSA-O
MW398.27 g/mol
LogP-1.35
Rot. Bonds4

About 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (PubChem CID 163121885) has the molecular formula C13H25IN3O3+ and a molecular weight of 398.27 g/mol. Its IUPAC name is 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.

Molecular Properties

Compound Name3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
PubChem CID163121885
Molecular FormulaC13H25IN3O3+
Molecular Weight398.27 g/mol
Exact Mass398.09
IUPAC Name3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESNC1CCC(I)C[NH+]1CC(=O)C1CCCC([NH+]([O-])O)C1
InChIInChI=1S/C13H24IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,17,19H,1-8,15H2/p+1
InChIKeyIOOGECDBZCYVDP-UHFFFAOYSA-O
XLogP-1.35
TPSA95.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The IUPAC name of 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (CID 163121885) is 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.
What is the SMILES notation for 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The canonical SMILES for 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is NC1CCC(I)C[NH+]1CC(=O)C1CCCC([NH+]([O-])O)C1.
What is the InChIKey of 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The InChIKey is IOOGECDBZCYVDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24IN3O3/c14-10-4-5-13(15)16(7-10)8-12(18)9-2-1-3-11(6-9)17(19)20/h9-11,13,17,19H,1-8,15H2/p+1.
What are the key properties of 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide has a molecular weight of 398.27 g/mol, XLogP of -1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is sourced from PubChem (CID 163121885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).