N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine

C27H41N5OSi — CID 69316057

About N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine

N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine (PubChem CID 69316057) has the molecular formula C27H41N5OSi and a molecular weight of 479.75 g/mol. Its IUPAC name is N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine
• PubChem CID: 69316057
• Molecular Formula: C27H41N5OSi
• Molecular Weight: 479.75 g/mol
• Exact Mass: 479.31
• IUPAC Name: N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine
• SMILES: C[Si](C)(C)CCOCn1c(CNCCCCNC2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C27H41N5OSi/c1-34(2,3)19-18-33-21-32-25-14-5-4-12-23(25)31-26(32)20-28-15-6-7-16-29-24-13-8-10-22-11-9-17-30-27(22)24/h4-5,9,11-12,14,17,24,28-29H,6-8,10,13,15-16,18-21H2,1-3H3
• InChIKey: ZTLAETCNNBXZKP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine (CID 69316057) is N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine.

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

The canonical SMILES for N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine is C[Si](C)(C)CCOCn1c(CNCCCCNC2CCCc3cccnc32)nc2ccccc21.

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

The InChIKey is ZTLAETCNNBXZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5OSi/c1-34(2,3)19-18-33-21-32-25-14-5-4-12-23(25)31-26(32)20-28-15-6-7-16-29-24-13-8-10-22-11-9-17-30-27(22)24/h4-5,9,11-12,14,17,24,28-29H,6-8,10,13,15-16,18-21H2,1-3H3.

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

N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine has a molecular weight of 479.75 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 69316057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).