(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide

C15H15BrN2O — CID 172959662

IUPAC(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
SMILESO/N=C/c1cc[n+](CC=Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C15H14N2O.BrH/c18-16-13-15-8-11-17(12-9-15)10-4-7-14-5-2-1-3-6-14;/h1-9,11-13H,10H2;1H
InChIKeyLBONXIOIBJWFQS-UHFFFAOYSA-N
MW319.20 g/mol
LogP-0.50
Rot. Bonds4

About (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide

(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide (PubChem CID 172959662) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide.

Molecular Properties

Compound Name(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
PubChem CID172959662
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
SMILESO/N=C/c1cc[n+](CC=Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C15H14N2O.BrH/c18-16-13-15-8-11-17(12-9-15)10-4-7-14-5-2-1-3-6-14;/h1-9,11-13H,10H2;1H
InChIKeyLBONXIOIBJWFQS-UHFFFAOYSA-N
XLogP-0.50
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 5-0.50
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'}

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Related Compounds

(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 21235860
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
N-benzylidenehydroxylamine;ethane
CID 90698406
(NZ)-N-benzylidenehydroxylamine;ethane
CID 91038836
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135871383

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The IUPAC name of (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide (CID 172959662) is (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide.
What is the SMILES notation for (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The canonical SMILES for (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide is O/N=C/c1cc[n+](CC=Cc2ccccc2)cc1.[Br-].
What is the InChIKey of (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The InChIKey is LBONXIOIBJWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.BrH/c18-16-13-15-8-11-17(12-9-15)10-4-7-14-5-2-1-3-6-14;/h1-9,11-13H,10H2;1H.
What are the key properties of (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide has a molecular weight of 319.20 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide is sourced from PubChem (CID 172959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).