(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C12H18ClN3O2 — CID 135705461

IUPAC(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC#CC(CCC)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C12H17N3O2.ClH/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16;/h2,7-9,11H,4,6,10H2,1,3H3;1H
InChIKeyUNPXDDNCTGMRFE-UHFFFAOYSA-N
MW271.75 g/mol
LogP-2.10
Rot. Bonds6

About (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705461) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705461
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC#CC(CCC)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C12H17N3O2.ClH/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16;/h2,7-9,11H,4,6,10H2,1,3H3;1H
InChIKeyUNPXDDNCTGMRFE-UHFFFAOYSA-N
XLogP-2.10
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 5-2.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[1-(but-3-yn-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770440
(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-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705503
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186
(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135770445
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NZ)-N-[[1-methyl-3-(pent-4-ynoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770456
(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730
(NZ)-N-[(1-hex-5-ynyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135770425
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705467
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705398

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705461) is (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C#CC(CCC)OCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is UNPXDDNCTGMRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16;/h2,7-9,11H,4,6,10H2,1,3H3;1H.
What are the key properties of (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 271.75 g/mol, XLogP of -2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).