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

C15H19Br2N3O — CID 135906866

IUPAC(NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H18N3O.2BrH/c1-14-3-9-17(10-4-14)7-2-8-18-11-5-15(6-12-18)13-16-19;;/h3-6,9-13H,2,7-8H2,1H3;2*1H/q+1;;/p-1
InChIKeyVRSDCLNOJTZGCQ-UHFFFAOYSA-M
MW417.15 g/mol
LogP-4.52
Rot. Bonds5

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

(NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135906866) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135906866
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC Name(NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H18N3O.2BrH/c1-14-3-9-17(10-4-14)7-2-8-18-11-5-15(6-12-18)13-16-19;;/h3-6,9-13H,2,7-8H2,1H3;2*1H/q+1;;/p-1
InChIKeyVRSDCLNOJTZGCQ-UHFFFAOYSA-M
XLogP-4.52
TPSA40.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 5-4.52
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135906866) is (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is Cc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is VRSDCLNOJTZGCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N3O.2BrH/c1-14-3-9-17(10-4-14)7-2-8-18-11-5-15(6-12-18)13-16-19;;/h3-6,9-13H,2,7-8H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 417.15 g/mol, XLogP of -4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).