1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide

C24H32Br4N6 — CID 44597477

About 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide

1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide (PubChem CID 44597477) has the molecular formula C24H32Br4N6 and a molecular weight of 724.18 g/mol. Its IUPAC name is 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide.

Molecular Properties

• Compound Name: 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide
• PubChem CID: 44597477
• Molecular Formula: C24H32Br4N6
• Molecular Weight: 724.18 g/mol
• Exact Mass: 719.94
• IUPAC Name: 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide
• SMILES: BrCc1cccc(C[N+]23CCN4CC[N+]5(Cc6cccc(CBr)n6)CCN(CC2)C5C43)n1.[Br-].[Br-]
• InChI: InChI=1S/C24H32Br2N6.2BrH/c25-15-19-3-1-5-21(27-19)17-31-11-7-29-10-14-32(18-22-6-2-4-20(16-26)28-22)12-8-30(9-13-31)24(32)23(29)31;;/h1-6,23-24H,7-18H2;2*1H/q+2;;/p-2
• InChIKey: ATFWVESTRPAEDR-UHFFFAOYSA-L
• XLogP: -3.08
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.18
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide?

The IUPAC name of 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide (CID 44597477) is 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide.

What is the SMILES notation for 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide?

The canonical SMILES for 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide is BrCc1cccc(C[N+]23CCN4CC[N+]5(Cc6cccc(CBr)n6)CCN(CC2)C5C43)n1.[Br-].[Br-].

What is the InChIKey of 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide?

The InChIKey is ATFWVESTRPAEDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H32Br2N6.2BrH/c25-15-19-3-1-5-21(27-19)17-31-11-7-29-10-14-32(18-22-6-2-4-20(16-26)28-22)12-8-30(9-13-31)24(32)23(29)31;;/h1-6,23-24H,7-18H2;2*1H/q+2;;/p-2.

What are the key properties of 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide?

1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide has a molecular weight of 724.18 g/mol, XLogP of -3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-bis[[6-(bromomethyl)-2-pyridinyl]methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane dibromide is sourced from PubChem (CID 44597477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).