(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

C14H16Cl2N4O2S — CID 135891761

IUPAC(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C/c1cc[n+](CSC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H14N4O2S.2ClH/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;;/h1-10H,11-12H2;2*1H
InChIKeyHXYZQULFTRYLCX-UHFFFAOYSA-N
MW375.28 g/mol
LogP-4.77
Rot. Bonds6

About (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135891761) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
PubChem CID135891761
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC Name(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C/c1cc[n+](CSC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H14N4O2S.2ClH/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;;/h1-10H,11-12H2;2*1H
InChIKeyHXYZQULFTRYLCX-UHFFFAOYSA-N
XLogP-4.77
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 5-4.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (CID 135891761) is (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is O/N=C/c1cc[n+](CSC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is HXYZQULFTRYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.2ClH/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;;/h1-10H,11-12H2;2*1H.
What are the key properties of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 375.28 g/mol, XLogP of -4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135891761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).