(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine

C16H19N2O+ — CID 135502290

IUPAC(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESCC(C)c1ccc(C[n+]2ccccc2/C=N/O)cc1
InChIInChI=1S/C16H18N2O/c1-13(2)15-8-6-14(7-9-15)12-18-10-4-3-5-16(18)11-17-19/h3-11,13H,12H2,1-2H3/p+1
InChIKeyQTFQHLNTEJPIFZ-UHFFFAOYSA-O
MW255.34 g/mol
LogP2.95
Rot. Bonds4

About (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135502290) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135502290
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESCC(C)c1ccc(C[n+]2ccccc2/C=N/O)cc1
InChIInChI=1S/C16H18N2O/c1-13(2)15-8-6-14(7-9-15)12-18-10-4-3-5-16(18)11-17-19/h3-11,13H,12H2,1-2H3/p+1
InChIKeyQTFQHLNTEJPIFZ-UHFFFAOYSA-O
XLogP2.95
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine (CID 135502290) is (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine is CC(C)c1ccc(C[n+]2ccccc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is QTFQHLNTEJPIFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O/c1-13(2)15-8-6-14(7-9-15)12-18-10-4-3-5-16(18)11-17-19/h3-11,13H,12H2,1-2H3/p+1.
What are the key properties of (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 255.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135502290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).