(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C13H20ClN3O2 — CID 135705405

IUPAC(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H19N3O2.ClH/c1-5-6-9-18-11-15-7-8-16(13(2,3)4)12(15)10-14-17;/h1,7-8,10H,6,9,11H2,2-4H3;1H
InChIKeyKEARFJRVHQAQHF-UHFFFAOYSA-N
MW285.78 g/mol
LogP-1.66
Rot. Bonds5

About (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705405) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705405
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H19N3O2.ClH/c1-5-6-9-18-11-15-7-8-16(13(2,3)4)12(15)10-14-17;/h1,7-8,10H,6,9,11H2,2-4H3;1H
InChIKeyKEARFJRVHQAQHF-UHFFFAOYSA-N
XLogP-1.66
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705405) is (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is KEARFJRVHQAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-5-6-9-18-11-15-7-8-16(13(2,3)4)12(15)10-14-17;/h1,7-8,10H,6,9,11H2,2-4H3;1H.
What are the key properties of (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 285.78 g/mol, XLogP of -1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).