(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C18H24ClN3O2 — CID 135705429

IUPAC(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COC(c2ccccc2)C2CCCC2)c1/C=N/O.[Cl-]
InChIInChI=1S/C18H23N3O2.ClH/c1-20-11-12-21(17(20)13-19-22)14-23-18(16-9-5-6-10-16)15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,18H,5-6,9-10,14H2,1H3;1H
InChIKeyVVYHJDKEFMFVIO-UHFFFAOYSA-N
MW349.86 g/mol
LogP0.03
Rot. Bonds6

About (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705429) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705429
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COC(c2ccccc2)C2CCCC2)c1/C=N/O.[Cl-]
InChIInChI=1S/C18H23N3O2.ClH/c1-20-11-12-21(17(20)13-19-22)14-23-18(16-9-5-6-10-16)15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,18H,5-6,9-10,14H2,1H3;1H
InChIKeyVVYHJDKEFMFVIO-UHFFFAOYSA-N
XLogP0.03
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 50.03
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-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705429) is (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COC(c2ccccc2)C2CCCC2)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is VVYHJDKEFMFVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.ClH/c1-20-11-12-21(17(20)13-19-22)14-23-18(16-9-5-6-10-16)15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,18H,5-6,9-10,14H2,1H3;1H.
What are the key properties of (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 349.86 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[cyclopentyl(phenyl)methoxy]methyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).