(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C13H22ClN3O2 — CID 135705419

IUPAC(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCC2CCCCC2)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H21N3O2.ClH/c1-15-7-8-16(13(15)9-14-17)11-18-10-12-5-3-2-4-6-12;/h7-9,12H,2-6,10-11H2,1H3;1H
InChIKeyKATMQOFDULSKOZ-UHFFFAOYSA-N
MW287.79 g/mol
LogP-1.32
Rot. Bonds5

About (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705419) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705419
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCC2CCCCC2)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H21N3O2.ClH/c1-15-7-8-16(13(15)9-14-17)11-18-10-12-5-3-2-4-6-12;/h7-9,12H,2-6,10-11H2,1H3;1H
InChIKeyKATMQOFDULSKOZ-UHFFFAOYSA-N
XLogP-1.32
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705419) is (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCC2CCCCC2)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is KATMQOFDULSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c1-15-7-8-16(13(15)9-14-17)11-18-10-12-5-3-2-4-6-12;/h7-9,12H,2-6,10-11H2,1H3;1H.
What are the key properties of (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 287.79 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(cyclohexylmethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).