(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide

C17H22I2N4O2 — CID 135867705

IUPAC(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide
SMILESO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1.[I-].[I-]
InChIInChI=1S/C17H20N4O2.2HI/c22-18-14-16-4-10-20(11-5-16)8-2-1-3-9-21-12-6-17(7-13-21)15-19-23;;/h4-7,10-15H,1-3,8-9H2;2*1H
InChIKeySFEKQNBRYIIZLM-UHFFFAOYSA-N
MW568.20 g/mol
LogP-4.24
Rot. Bonds8

About (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide

(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide (PubChem CID 135867705) has the molecular formula C17H22I2N4O2 and a molecular weight of 568.20 g/mol. Its IUPAC name is (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide.

Molecular Properties

Compound Name(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide
PubChem CID135867705
Molecular FormulaC17H22I2N4O2
Molecular Weight568.20 g/mol
Exact Mass567.98
IUPAC Name(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide
SMILESO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1.[I-].[I-]
InChIInChI=1S/C17H20N4O2.2HI/c22-18-14-16-4-10-20(11-5-16)8-2-1-3-9-21-12-6-17(7-13-21)15-19-23;;/h4-7,10-15H,1-3,8-9H2;2*1H
InChIKeySFEKQNBRYIIZLM-UHFFFAOYSA-N
XLogP-4.24
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.20
LogP ≤ 5-4.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide?
The IUPAC name of (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide (CID 135867705) is (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide.
What is the SMILES notation for (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide?
The canonical SMILES for (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide is O/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1.[I-].[I-].
What is the InChIKey of (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide?
The InChIKey is SFEKQNBRYIIZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.2HI/c22-18-14-16-4-10-20(11-5-16)8-2-1-3-9-21-12-6-17(7-13-21)15-19-23;;/h4-7,10-15H,1-3,8-9H2;2*1H.
What are the key properties of (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide?
(NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide has a molecular weight of 568.20 g/mol, XLogP of -4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[5-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine diiodide is sourced from PubChem (CID 135867705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).