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

C14H26ClN3O2 — CID 135705487

IUPAC(NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCCCCCCCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C14H25N3O2.ClH/c1-3-4-5-6-7-8-11-19-13-17-10-9-16(2)14(17)12-15-18;/h9-10,12H,3-8,11,13H2,1-2H3;1H
InChIKeyVMGTVVBGSTUZRH-UHFFFAOYSA-N
MW303.83 g/mol
LogP-0.54
Rot. Bonds10

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

(NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705487) has the molecular formula C14H26ClN3O2 and a molecular weight of 303.83 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705487
Molecular FormulaC14H26ClN3O2
Molecular Weight303.83 g/mol
Exact Mass303.17
IUPAC Name(NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCCCCCCCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C14H25N3O2.ClH/c1-3-4-5-6-7-8-11-19-13-17-10-9-16(2)14(17)12-15-18;/h9-10,12H,3-8,11,13H2,1-2H3;1H
InChIKeyVMGTVVBGSTUZRH-UHFFFAOYSA-N
XLogP-0.54
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 5-0.54
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': '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

1H-Imidazolium, 1-((2,2-dimethylpropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705445
1H-Imidazolium, 1-(((1-hexyn-3-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705461
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((4-pentyn-2-yl)oxy)methyl)-, chloride
CID 135705497
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((1-pentyn-3-yl)oxy)methyl)-, chloride
CID 135705499
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((1,2,2-trimethylpropoxy)methyl)-, chloride
CID 135705529
1H-Imidazolium, 1-((2,3-butadienyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705397
1H-Imidazolium, 1-(butoxymethyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705403
1H-Imidazolium, 1-((3-butynyloxy)methyl)-3-(1,1-dimethylethyl)-2-((hydroxyimino)methyl)-, chloride
CID 135705405
WR 254416
CID 135705407
1H-Imidazolium, 1-(((3-butyn-2-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705409
1H-Imidazolium, 1-((cyclobutyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705411
1H-Imidazolium, 1-((cyclododecyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705413

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705487) is (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is CCCCCCCCOCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is VMGTVVBGSTUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.ClH/c1-3-4-5-6-7-8-11-19-13-17-10-9-16(2)14(17)12-15-18;/h9-10,12H,3-8,11,13H2,1-2H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 303.83 g/mol, XLogP of -0.54, 10 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-(octoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).