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

C17H22ClN3O2 — CID 135705523

IUPAC(NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCC2CCCc3ccccc32)c1/C=N/O.[Cl-]
InChIInChI=1S/C17H21N3O2.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;/h2-3,5,8-11,15H,4,6-7,12-13H2,1H3;1H
InChIKeyYHZSVUKFNYMMNS-UHFFFAOYSA-N
MW335.84 g/mol
LogP-0.78
Rot. Bonds5

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

(NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705523) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705523
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCC2CCCc3ccccc32)c1/C=N/O.[Cl-]
InChIInChI=1S/C17H21N3O2.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;/h2-3,5,8-11,15H,4,6-7,12-13H2,1H3;1H
InChIKeyYHZSVUKFNYMMNS-UHFFFAOYSA-N
XLogP-0.78
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 5-0.78
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

(NZ)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135770416
1-methyl-2-(nitrosomethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium
CID 54131992
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705398
(NZ)-N-[[1-[(E)-4-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]but-2-enyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135589978
1-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)pyrazole
CID 116793965
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)pentan-3-amine
CID 64573367
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)piperidine
CID 63771604
N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)ethyl]propan-1-amine
CID 63771953
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
(1R)-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 138977422
1-[(2,6-dimethylphenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 83056818

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705523) is (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCC2CCCc3ccccc32)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is YHZSVUKFNYMMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.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;/h2-3,5,8-11,15H,4,6-7,12-13H2,1H3;1H.
What are the key properties of (NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 335.84 g/mol, XLogP of -0.78, 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-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).