N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide

C20H26Br2N4O2 — CID 10459128

About N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide

N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide (PubChem CID 10459128) has the molecular formula C20H26Br2N4O2 and a molecular weight of 514.26 g/mol. Its IUPAC name is N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide.

Molecular Properties

• Compound Name: N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide
• PubChem CID: 10459128
• Molecular Formula: C20H26Br2N4O2
• Molecular Weight: 514.26 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide
• SMILES: O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(/C=N/O)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C20H24N4O2.2BrH/c25-20(22-19-8-1-2-9-19)18-7-4-11-24(16-18)13-5-12-23-10-3-6-17(15-23)14-21-26;;/h3-4,6-7,10-11,14-16,19H,1-2,5,8-9,12-13H2;2*1H/b21-14+
• InChIKey: DOQAFNNQEUESBO-NZYGGCLTSA-N
• XLogP: -4.16
• TPSA: 69.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.26
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide?

The IUPAC name of N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide (CID 10459128) is N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide.

What is the SMILES notation for N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide?

The canonical SMILES for N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide is O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(/C=N/O)c2)c1.[Br-].[Br-].

What is the InChIKey of N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide?

The InChIKey is DOQAFNNQEUESBO-NZYGGCLTSA-N. The full InChI is InChI=1S/C20H24N4O2.2BrH/c25-20(22-19-8-1-2-9-19)18-7-4-11-24(16-18)13-5-12-23-10-3-6-17(15-23)14-21-26;;/h3-4,6-7,10-11,14-16,19H,1-2,5,8-9,12-13H2;2*1H/b21-14+;;.

What are the key properties of N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide?

N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide has a molecular weight of 514.26 g/mol, XLogP of -4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide is sourced from PubChem (CID 10459128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).