N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide

C14H26IN2O3+ — CID 163164378

IUPACN-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCC1CCC[NH+](CC(=O)C2CCC(I)C([NH+]([O-])O)C2)C1
InChIInChI=1S/C14H25IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,17,19H,2-9H2,1H3/p+1
InChIKeyYGDQDVGOPJWHQJ-UHFFFAOYSA-O
MW397.28 g/mol
LogP-0.39
Rot. Bonds4

About N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide

N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (PubChem CID 163164378) has the molecular formula C14H26IN2O3+ and a molecular weight of 397.28 g/mol. Its IUPAC name is N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.

Molecular Properties

Compound NameN-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
PubChem CID163164378
Molecular FormulaC14H26IN2O3+
Molecular Weight397.28 g/mol
Exact Mass397.10
IUPAC NameN-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
SMILESCC1CCC[NH+](CC(=O)C2CCC(I)C([NH+]([O-])O)C2)C1
InChIInChI=1S/C14H25IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,17,19H,2-9H2,1H3/p+1
InChIKeyYGDQDVGOPJWHQJ-UHFFFAOYSA-O
XLogP-0.39
TPSA69.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The IUPAC name of N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide (CID 163164378) is N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide.
What is the SMILES notation for N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The canonical SMILES for N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is CC1CCC[NH+](CC(=O)C2CCC(I)C([NH+]([O-])O)C2)C1.
What is the InChIKey of N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
The InChIKey is YGDQDVGOPJWHQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25IN2O3/c1-10-3-2-6-16(8-10)9-14(18)11-4-5-12(15)13(7-11)17(19)20/h10-13,17,19H,2-9H2,1H3/p+1.
What are the key properties of N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide?
N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide has a molecular weight of 397.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide is sourced from PubChem (CID 163164378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).