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

C11H18ClN3O2 — CID 135705467

IUPAC(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=C(C)CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h5-6,8H,1,4,7,9H2,2-3H3;1H
InChIKeyQPWIVMBTUKPWBR-UHFFFAOYSA-N
MW259.74 g/mol
LogP-1.93
Rot. Bonds6

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

(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705467) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705467
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=C(C)CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h5-6,8H,1,4,7,9H2,2-3H3;1H
InChIKeyQPWIVMBTUKPWBR-UHFFFAOYSA-N
XLogP-1.93
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 5-1.93
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': 'isolated_alkene', '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-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705467) is (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C=C(C)CCOCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is QPWIVMBTUKPWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h5-6,8H,1,4,7,9H2,2-3H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 259.74 g/mol, XLogP of -1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).