(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

C11H19ClN4O4 — CID 135920962

IUPAC(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-]
InChIInChI=1S/C11H18N4O4.ClH/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16;/h5-6,8H,4,7,9H2,1-3H3;1H
InChIKeyFDHZARRHQMDOFR-UHFFFAOYSA-N
MW306.75 g/mol
LogP-2.46
Rot. Bonds7

About (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135920962) has the molecular formula C11H19ClN4O4 and a molecular weight of 306.75 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135920962
Molecular FormulaC11H19ClN4O4
Molecular Weight306.75 g/mol
Exact Mass306.11
IUPAC Name(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-]
InChIInChI=1S/C11H18N4O4.ClH/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16;/h5-6,8H,4,7,9H2,1-3H3;1H
InChIKeyFDHZARRHQMDOFR-UHFFFAOYSA-N
XLogP-2.46
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 5-2.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135920962) is (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is FDHZARRHQMDOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4.ClH/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16;/h5-6,8H,4,7,9H2,1-3H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 306.75 g/mol, XLogP of -2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135920962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).