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

C16H22ClN3O2 — CID 135705507

IUPAC(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCCC(OCn1cc[n+](C)c1/C=N/O)c1ccccc1.[Cl-]
InChIInChI=1S/C16H21N3O2.ClH/c1-3-7-15(14-8-5-4-6-9-14)21-13-19-11-10-18(2)16(19)12-17-20;/h4-6,8-12,15H,3,7,13H2,1-2H3;1H
InChIKeyHMOKGDUTHPAVRO-UHFFFAOYSA-N
MW323.82 g/mol
LogP-0.36
Rot. Bonds7

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

(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705507) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705507
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESCCCC(OCn1cc[n+](C)c1/C=N/O)c1ccccc1.[Cl-]
InChIInChI=1S/C16H21N3O2.ClH/c1-3-7-15(14-8-5-4-6-9-14)21-13-19-11-10-18(2)16(19)12-17-20;/h4-6,8-12,15H,3,7,13H2,1-2H3;1H
InChIKeyHMOKGDUTHPAVRO-UHFFFAOYSA-N
XLogP-0.36
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-0.36
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

(1-methyl-1H-imidazol-2-yl)(phenyl)methanol
CID 2859379
1-(2-(Diphenylmethoxy)ethyl)-2-methyl-5-nitroimidazole
CID 476882
1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476886
2-Methyl-5-nitro-1-[2-[o-tolyl(phenyl)methoxy]ethyl]imidazole
CID 492012
1-{2-[alpha-(2-Fluorophenyl)phenylmethoxy]ethyl}-2-methyl-5-nitroimidazole
CID 492013
2-Methyl-1-[2-[m-tolyl(phenyl)methoxy]ethyl]-5-nitro-imidazole
CID 492015
1-[2-[(3-Fluorophenyl)-phenyl-methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 492016
1-(2-(Benzyloxy)ethyl)imidazole
CID 4146595
1-(3-benzyloxy-1(E)octenyl)imidazole
CID 6436121
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((1-naphthalenylmethoxy)methyl)-, chloride
CID 135705485
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((3-phenylpropoxy)methyl)-, chloride
CID 135705517
2-methyl-1-{2-[(4-methylphenyl)(phenyl)methoxy]ethyl}-5-nitro-1H-imidazole
CID 476883

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705507) is (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is CCCC(OCn1cc[n+](C)c1/C=N/O)c1ccccc1.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is HMOKGDUTHPAVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-3-7-15(14-8-5-4-6-9-14)21-13-19-11-10-18(2)16(19)12-17-20;/h4-6,8-12,15H,3,7,13H2,1-2H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 323.82 g/mol, XLogP of -0.36, 7 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-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).