(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C13H18Br2N4O — CID 135517418

IUPAC(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESC[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C13H17N4O.2BrH/c1-15-9-10-17(12-15)6-2-5-16-7-3-13(4-8-16)11-14-18;;/h3-4,7-12H,2,5-6H2,1H3;2*1H/q+1;;/p-1
InChIKeyFGJDSCAOLSJOIV-UHFFFAOYSA-M
MW406.12 g/mol
LogP-5.49
Rot. Bonds5

About (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135517418) has the molecular formula C13H18Br2N4O and a molecular weight of 406.12 g/mol. Its IUPAC name is (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135517418
Molecular FormulaC13H18Br2N4O
Molecular Weight406.12 g/mol
Exact Mass403.98
IUPAC Name(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESC[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C13H17N4O.2BrH/c1-15-9-10-17(12-15)6-2-5-16-7-3-13(4-8-16)11-14-18;;/h3-4,7-12H,2,5-6H2,1H3;2*1H/q+1;;/p-1
InChIKeyFGJDSCAOLSJOIV-UHFFFAOYSA-M
XLogP-5.49
TPSA45.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 5-5.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135517418) is (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is FGJDSCAOLSJOIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N4O.2BrH/c1-15-9-10-17(12-15)6-2-5-16-7-3-13(4-8-16)11-14-18;;/h3-4,7-12H,2,5-6H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 406.12 g/mol, XLogP of -5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[3-(3-methylimidazol-3-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135517418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).