(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate

C16H22N4O9S2 — CID 46229959

IUPAC(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C\c1ccc[n+](COC[n+]2cccc(/C=N/O)c2)c1
InChIInChI=1S/C14H14N4O3.2CH4O3S/c19-15-7-13-3-1-5-17(9-13)11-21-12-18-6-2-4-14(10-18)8-16-20;2*1-5(2,3)4/h1-10H,11-12H2;2*1H3,(H,2,3,4)/b15-7-,16-8+;;
InChIKeyOPTJRPGASFVMFN-AYCVJRQUSA-N
MW478.51 g/mol
LogP-1.17
Rot. Bonds6

About (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate

(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate (PubChem CID 46229959) has the molecular formula C16H22N4O9S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate.

Molecular Properties

Compound Name(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
PubChem CID46229959
Molecular FormulaC16H22N4O9S2
Molecular Weight478.51 g/mol
Exact Mass478.08
IUPAC Name(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C\c1ccc[n+](COC[n+]2cccc(/C=N/O)c2)c1
InChIInChI=1S/C14H14N4O3.2CH4O3S/c19-15-7-13-3-1-5-17(9-13)11-21-12-18-6-2-4-14(10-18)8-16-20;2*1-5(2,3)4/h1-10H,11-12H2;2*1H3,(H,2,3,4)/b15-7-,16-8+;;
InChIKeyOPTJRPGASFVMFN-AYCVJRQUSA-N
XLogP-1.17
TPSA196.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate?
The IUPAC name of (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate (CID 46229959) is (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate.
What is the SMILES notation for (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate?
The canonical SMILES for (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C\c1ccc[n+](COC[n+]2cccc(/C=N/O)c2)c1.
What is the InChIKey of (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate?
The InChIKey is OPTJRPGASFVMFN-AYCVJRQUSA-N. The full InChI is InChI=1S/C14H14N4O3.2CH4O3S/c19-15-7-13-3-1-5-17(9-13)11-21-12-18-6-2-4-14(10-18)8-16-20;2*1-5(2,3)4/h1-10H,11-12H2;2*1H3,(H,2,3,4)/b15-7-,16-8+;;.
What are the key properties of (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate?
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate has a molecular weight of 478.51 g/mol, XLogP of -1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate is sourced from PubChem (CID 46229959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).