(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

C11H18N3O2+ — CID 135705428

IUPAC(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccn(COC2CCCC2)c1/C=N/O
InChIInChI=1S/C11H17N3O2/c1-13-6-7-14(11(13)8-12-15)9-16-10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3/p+1
InChIKeyXBPNDGFNMLHXIW-UHFFFAOYSA-O
MW224.28 g/mol
LogP1.04
Rot. Bonds4

About (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135705428) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
PubChem CID135705428
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccn(COC2CCCC2)c1/C=N/O
InChIInChI=1S/C11H17N3O2/c1-13-6-7-14(11(13)8-12-15)9-16-10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3/p+1
InChIKeyXBPNDGFNMLHXIW-UHFFFAOYSA-O
XLogP1.04
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.04
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-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (CID 135705428) is (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is C[n+]1ccn(COC2CCCC2)c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is XBPNDGFNMLHXIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O2/c1-13-6-7-14(11(13)8-12-15)9-16-10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3/p+1.
What are the key properties of (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 224.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(cyclopentyloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135705428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).