[1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene

C21H34Cl2N7+ — CID 137315374

About [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene

[1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene (PubChem CID 137315374) has the molecular formula C21H34Cl2N7+ and a molecular weight of 455.46 g/mol. Its IUPAC name is [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene.

Molecular Properties

• Compound Name: [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene
• PubChem CID: 137315374
• Molecular Formula: C21H34Cl2N7+
• Molecular Weight: 455.46 g/mol
• Exact Mass: 454.22
• IUPAC Name: [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene
• SMILES: CCCCCCN1CCCn2ncc(/N=N/c3n(CCCCl)cc[n+]3CCCCl)c21
• InChI: InChI=1S/C21H34Cl2N7/c1-2-3-4-5-11-27-14-8-15-30-20(27)19(18-24-30)25-26-21-28(12-6-9-22)16-17-29(21)13-7-10-23/h16-18H,2-15H2,1H3/q+1
• InChIKey: OROGHQJRQSAULH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 54.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene?

The IUPAC name of [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene (CID 137315374) is [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene.

What is the SMILES notation for [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene?

The canonical SMILES for [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene is CCCCCCN1CCCn2ncc(/N=N/c3n(CCCCl)cc[n+]3CCCCl)c21.

What is the InChIKey of [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene?

The InChIKey is OROGHQJRQSAULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34Cl2N7/c1-2-3-4-5-11-27-14-8-15-30-20(27)19(18-24-30)25-26-21-28(12-6-9-22)16-17-29(21)13-7-10-23/h16-18H,2-15H2,1H3/q+1.

What are the key properties of [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene?

[1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene has a molecular weight of 455.46 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene is sourced from PubChem (CID 137315374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).