N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide

C23H35BrFN5 — CID 158384953

About N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide

N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide (PubChem CID 158384953) has the molecular formula C23H35BrFN5 and a molecular weight of 480.47 g/mol. Its IUPAC name is N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide.

Molecular Properties

• Compound Name: N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide
• PubChem CID: 158384953
• Molecular Formula: C23H35BrFN5
• Molecular Weight: 480.47 g/mol
• Exact Mass: 479.21
• IUPAC Name: N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide
• SMILES: Br.C.C.NCCCCN(Cc1nc2c(F)cccc2[nH]1)C1CCCc2cccnc21
• InChI: InChI=1S/C21H26FN5.2CH4.BrH/c22-16-8-4-9-17-21(16)26-19(25-17)14-27(13-2-1-11-23)18-10-3-6-15-7-5-12-24-20(15)18;;;/h4-5,7-9,12,18H,1-3,6,10-11,13-14,23H2,(H,25,26);2*1H4;1H
• InChIKey: JGHLZCDCGZSSAR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide?

The IUPAC name of N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide (CID 158384953) is N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide.

What is the SMILES notation for N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide?

The canonical SMILES for N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide is Br.C.C.NCCCCN(Cc1nc2c(F)cccc2[nH]1)C1CCCc2cccnc21.

What is the InChIKey of N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide?

The InChIKey is JGHLZCDCGZSSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5.2CH4.BrH/c22-16-8-4-9-17-21(16)26-19(25-17)14-27(13-2-1-11-23)18-10-3-6-15-7-5-12-24-20(15)18;;;/h4-5,7-9,12,18H,1-3,6,10-11,13-14,23H2,(H,25,26);2*1H4;1H.

What are the key properties of N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide?

N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide has a molecular weight of 480.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane;hydrobromide is sourced from PubChem (CID 158384953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).