1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide

C49H59Br4N9 — CID 172971431

About 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide

1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide (PubChem CID 172971431) has the molecular formula C49H59Br4N9 and a molecular weight of 1093.69 g/mol. Its IUPAC name is 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide.

Molecular Properties

• Compound Name: 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
• PubChem CID: 172971431
• Molecular Formula: C49H59Br4N9
• Molecular Weight: 1093.69 g/mol
• Exact Mass: 1089.16
• IUPAC Name: 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
• SMILES: BrCCCCCBr.CN(/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.CN(/N=C/c1ccncc1)c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C31H36N6.C13H13N3.C5H10Br2.2BrH/c1-34(30-12-6-3-7-13-30)32-26-28-16-22-36(23-17-28)20-10-5-11-21-37-24-18-29(19-25-37)27-33-35(2)31-14-8-4-9-15-31;1-16(13-5-3-2-4-6-13)15-11-12-7-9-14-10-8-12;6-4-2-1-3-5-7;;/h3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;2-11H,1H3;1-5H2;2*1H/q+2;;;;/p-2/b;15-11+
• InChIKey: HQNJMNLBZHUGOK-XHTMVEMFSA-L
• XLogP: 4.58
• TPSA: 67.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1093.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide?

The IUPAC name of 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide (CID 172971431) is 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide.

What is the SMILES notation for 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide?

The canonical SMILES for 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide is BrCCCCCBr.CN(/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.CN(/N=C/c1ccncc1)c1ccccc1.[Br-].[Br-].

What is the InChIKey of 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide?

The InChIKey is HQNJMNLBZHUGOK-XHTMVEMFSA-L. The full InChI is InChI=1S/C31H36N6.C13H13N3.C5H10Br2.2BrH/c1-34(30-12-6-3-7-13-30)32-26-28-16-22-36(23-17-28)20-10-5-11-21-37-24-18-29(19-25-37)27-33-35(2)31-14-8-4-9-15-31;1-16(13-5-3-2-4-6-13)15-11-12-7-9-14-10-8-12;6-4-2-1-3-5-7;;/h3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;2-11H,1H3;1-5H2;2*1H/q+2;;;;/p-2/b;15-11+;;;.

What are the key properties of 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide?

1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide has a molecular weight of 1093.69 g/mol, XLogP of 4.58, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide is sourced from PubChem (CID 172971431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).