(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C18H24Br2N4O2 — CID 135909078

IUPAC(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C18H22N4O2.2BrH/c23-19-15-17-5-11-21(12-6-17)9-3-1-2-4-10-22-13-7-18(8-14-22)16-20-24;;/h5-8,11-16H,1-4,9-10H2;2*1H
InChIKeySONXPZLDHNGSMH-UHFFFAOYSA-N
MW488.22 g/mol
LogP-3.85
Rot. Bonds9

About (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135909078) has the molecular formula C18H24Br2N4O2 and a molecular weight of 488.22 g/mol. Its IUPAC name is (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135909078
Molecular FormulaC18H24Br2N4O2
Molecular Weight488.22 g/mol
Exact Mass486.03
IUPAC Name(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C18H22N4O2.2BrH/c23-19-15-17-5-11-21(12-6-17)9-3-1-2-4-10-22-13-7-18(8-14-22)16-20-24;;/h5-8,11-16H,1-4,9-10H2;2*1H
InChIKeySONXPZLDHNGSMH-UHFFFAOYSA-N
XLogP-3.85
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.22
LogP ≤ 5-3.85
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': '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-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135909078) is (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is O/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is SONXPZLDHNGSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.2BrH/c23-19-15-17-5-11-21(12-6-17)9-3-1-2-4-10-22-13-7-18(8-14-22)16-20-24;;/h5-8,11-16H,1-4,9-10H2;2*1H.
What are the key properties of (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 488.22 g/mol, XLogP of -3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[6-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135909078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).