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

C14H24ClN3O2 — CID 135705417

IUPAC(NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(OCn1cc[n+](C)c1/C=N/O)C1CCCCC1.[Cl-]
InChIInChI=1S/C14H23N3O2.ClH/c1-12(13-6-4-3-5-7-13)19-11-17-9-8-16(2)14(17)10-15-18;/h8-10,12-13H,3-7,11H2,1-2H3;1H
InChIKeyDASGWSCKUOEYLP-UHFFFAOYSA-N
MW301.82 g/mol
LogP-0.93
Rot. Bonds5

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

(NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705417) has the molecular formula C14H24ClN3O2 and a molecular weight of 301.82 g/mol. Its IUPAC name is (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705417
Molecular FormulaC14H24ClN3O2
Molecular Weight301.82 g/mol
Exact Mass301.16
IUPAC Name(NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(OCn1cc[n+](C)c1/C=N/O)C1CCCCC1.[Cl-]
InChIInChI=1S/C14H23N3O2.ClH/c1-12(13-6-4-3-5-7-13)19-11-17-9-8-16(2)14(17)10-15-18;/h8-10,12-13H,3-7,11H2,1-2H3;1H
InChIKeyDASGWSCKUOEYLP-UHFFFAOYSA-N
XLogP-0.93
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 5-0.93
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-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705417) is (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is CC(OCn1cc[n+](C)c1/C=N/O)C1CCCCC1.[Cl-].
What is the InChIKey of (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is DASGWSCKUOEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.ClH/c1-12(13-6-4-3-5-7-13)19-11-17-9-8-16(2)14(17)10-15-18;/h8-10,12-13H,3-7,11H2,1-2H3;1H.
What are the key properties of (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 301.82 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(1-cyclohexylethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).