(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C12H22ClN3O2 — CID 135770186

IUPAC(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(OCn1cc[n+](C)c1/C=N\O)C(C)(C)C.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-10(12(2,3)4)17-9-15-7-6-14(5)11(15)8-13-16;/h6-8,10H,9H2,1-5H3;1H
InChIKeyFKXDLEVRTBRRPR-UHFFFAOYSA-N
MW275.78 g/mol
LogP-1.47
Rot. Bonds4

About (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135770186) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135770186
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCC(OCn1cc[n+](C)c1/C=N\O)C(C)(C)C.[Cl-]
InChIInChI=1S/C12H21N3O2.ClH/c1-10(12(2,3)4)17-9-15-7-6-14(5)11(15)8-13-16;/h6-8,10H,9H2,1-5H3;1H
InChIKeyFKXDLEVRTBRRPR-UHFFFAOYSA-N
XLogP-1.47
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-1.47
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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Related Compounds

(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NZ)-N-[[1-(but-3-yn-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770440
(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705503
(NE)-N-[[1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705477
(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135770445
(NE)-N-[[1-methyl-3-[(2-methyl-2-nitropropoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135618695
(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705461
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730
(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135920963
(NZ)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764922
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135770186) is (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is CC(OCn1cc[n+](C)c1/C=N\O)C(C)(C)C.[Cl-].
What is the InChIKey of (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is FKXDLEVRTBRRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-10(12(2,3)4)17-9-15-7-6-14(5)11(15)8-13-16;/h6-8,10H,9H2,1-5H3;1H.
What are the key properties of (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 275.78 g/mol, XLogP of -1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135770186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).