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

C15H19Br2N3O3S — CID 135765108

IUPAC(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCS(=O)(=O)c1ccc[n+](CCC[n+]2ccc(/C=N\O)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C15H18N3O3S.2BrH/c1-22(20,21)15-4-2-7-18(13-15)9-3-8-17-10-5-14(6-11-17)12-16-19;;/h2,4-7,10-13H,3,8-9H2,1H3;2*1H/q+1;;/p-1
InChIKeyIXSWSUUPSSSUHY-UHFFFAOYSA-M
MW481.21 g/mol
LogP-5.43
Rot. Bonds6

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

(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135765108) has the molecular formula C15H19Br2N3O3S and a molecular weight of 481.21 g/mol. Its IUPAC name is (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135765108
Molecular FormulaC15H19Br2N3O3S
Molecular Weight481.21 g/mol
Exact Mass478.95
IUPAC Name(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCS(=O)(=O)c1ccc[n+](CCC[n+]2ccc(/C=N\O)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C15H18N3O3S.2BrH/c1-22(20,21)15-4-2-7-18(13-15)9-3-8-17-10-5-14(6-11-17)12-16-19;;/h2,4-7,10-13H,3,8-9H2,1H3;2*1H/q+1;;/p-1
InChIKeyIXSWSUUPSSSUHY-UHFFFAOYSA-M
XLogP-5.43
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.21
LogP ≤ 5-5.43
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 (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135765108) is (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is CS(=O)(=O)c1ccc[n+](CCC[n+]2ccc(/C=N\O)cc2)c1.[Br-].[Br-].
What is the InChIKey of (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is IXSWSUUPSSSUHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N3O3S.2BrH/c1-22(20,21)15-4-2-7-18(13-15)9-3-8-17-10-5-14(6-11-17)12-16-19;;/h2,4-7,10-13H,3,8-9H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 481.21 g/mol, XLogP of -5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135765108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).