(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine

C8H14N3O2+ — CID 135592978

IUPAC(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine
SMILESCC1(C)N=C(/C=N/O)C(C)(C)[N+]1=O
InChIInChI=1S/C8H13N3O2/c1-7(2)6(5-9-12)10-8(3,4)11(7)13/h5H,1-4H3/p+1/b9-5+
InChIKeyDDNKZEDBZIXVNK-WEVVVXLNSA-O
MW184.22 g/mol
LogP1.19
Rot. Bonds1

About (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine

(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine (PubChem CID 135592978) has the molecular formula C8H14N3O2+ and a molecular weight of 184.22 g/mol. Its IUPAC name is (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine
PubChem CID135592978
Molecular FormulaC8H14N3O2+
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine
SMILESCC1(C)N=C(/C=N/O)C(C)(C)[N+]1=O
InChIInChI=1S/C8H13N3O2/c1-7(2)6(5-9-12)10-8(3,4)11(7)13/h5H,1-4H3/p+1/b9-5+
InChIKeyDDNKZEDBZIXVNK-WEVVVXLNSA-O
XLogP1.19
TPSA65.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.19
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-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine (CID 135592978) is (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine is CC1(C)N=C(/C=N/O)C(C)(C)[N+]1=O.
What is the InChIKey of (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine?
The InChIKey is DDNKZEDBZIXVNK-WEVVVXLNSA-O. The full InChI is InChI=1S/C8H13N3O2/c1-7(2)6(5-9-12)10-8(3,4)11(7)13/h5H,1-4H3/p+1/b9-5+.
What are the key properties of (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine?
(NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine has a molecular weight of 184.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,2,5,5-tetramethyl-1-oxoimidazol-1-ium-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).