N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide

C20H36IN2O3+ — CID 163145692

IUPACN-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide
SMILESO=C(C[NH+]1CCC(CC2CCC([NH+]([O-])O)CC2)CC1)C1CCC(I)CC1
InChIInChI=1S/C20H35IN2O3/c21-18-5-3-17(4-6-18)20(24)14-22-11-9-16(10-12-22)13-15-1-7-19(8-2-15)23(25)26/h15-19,23,25H,1-14H2/p+1
InChIKeyLQJGQXRMJLVHSK-UHFFFAOYSA-O
MW479.42 g/mol
LogP1.57
Rot. Bonds6

About N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide

N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide (PubChem CID 163145692) has the molecular formula C20H36IN2O3+ and a molecular weight of 479.42 g/mol. Its IUPAC name is N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide
PubChem CID163145692
Molecular FormulaC20H36IN2O3+
Molecular Weight479.42 g/mol
Exact Mass479.18
IUPAC NameN-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide
SMILESO=C(C[NH+]1CCC(CC2CCC([NH+]([O-])O)CC2)CC1)C1CCC(I)CC1
InChIInChI=1S/C20H35IN2O3/c21-18-5-3-17(4-6-18)20(24)14-22-11-9-16(10-12-22)13-15-1-7-19(8-2-15)23(25)26/h15-19,23,25H,1-14H2/p+1
InChIKeyLQJGQXRMJLVHSK-UHFFFAOYSA-O
XLogP1.57
TPSA69.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 51.57
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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Related Compounds

N-hydroxy-4-(2-piperidin-1-ium-1-ylacetyl)cyclohexan-1-amine oxide
CID 163118753
2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone
CID 163179404
N-hydroxy-4-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163171817
2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
CID 163139085
4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163166433
1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
CID 163125371
3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163121885
1-(4-cyclohexylcyclohexyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 163145709
N-hydroxy-2-iodo-5-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163164378
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-ium-1-yl]ethanone
CID 163129070
3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163136862

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide?
The IUPAC name of N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide (CID 163145692) is N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide.
What is the SMILES notation for N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide?
The canonical SMILES for N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide is O=C(C[NH+]1CCC(CC2CCC([NH+]([O-])O)CC2)CC1)C1CCC(I)CC1.
What is the InChIKey of N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide?
The InChIKey is LQJGQXRMJLVHSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H35IN2O3/c21-18-5-3-17(4-6-18)20(24)14-22-11-9-16(10-12-22)13-15-1-7-19(8-2-15)23(25)26/h15-19,23,25H,1-14H2/p+1.
What are the key properties of N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide?
N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide has a molecular weight of 479.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[1-[2-(4-iodocyclohexyl)-2-oxoethyl]piperidin-1-ium-4-yl]methyl]cyclohexan-1-amine oxide is sourced from PubChem (CID 163145692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).