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

C17H18ClN3O2 — CID 135705485

IUPAC(NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15;/h2-11H,12-13H2,1H3;1H
InChIKeyQGGXNMYRWYGBRV-UHFFFAOYSA-N
MW331.80 g/mol
LogP-0.55
Rot. Bonds5

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

(NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705485) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705485
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15;/h2-11H,12-13H2,1H3;1H
InChIKeyQGGXNMYRWYGBRV-UHFFFAOYSA-N
XLogP-0.55
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-0.55
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705485) is (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCc2cccc3ccccc23)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is QGGXNMYRWYGBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.ClH/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15;/h2-11H,12-13H2,1H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 331.80 g/mol, XLogP of -0.55, 5 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-(naphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).