(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

C16H22ClN3O2 — CID 135705509

IUPAC(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIInChI=1S/C16H21N3O2.ClH/c1-18-10-11-19(16(18)13-17-20)14-21-12-6-5-9-15-7-3-2-4-8-15;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H
InChIKeyQXWSVGWYFCBSGK-UHFFFAOYSA-N
MW323.82 g/mol
LogP-0.88
Rot. Bonds8

About (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705509) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705509
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIInChI=1S/C16H21N3O2.ClH/c1-18-10-11-19(16(18)13-17-20)14-21-12-6-5-9-15-7-3-2-4-8-15;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H
InChIKeyQXWSVGWYFCBSGK-UHFFFAOYSA-N
XLogP-0.88
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-0.88
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705509) is (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCCCCc2ccccc2)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is QXWSVGWYFCBSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-18-10-11-19(16(18)13-17-20)14-21-12-6-5-9-15-7-3-2-4-8-15;/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 323.82 g/mol, XLogP of -0.88, 8 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-(4-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).