(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid

C36H56N5O3Si+ — CID 68868597

About (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid

(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid (PubChem CID 68868597) has the molecular formula C36H56N5O3Si+ and a molecular weight of 634.96 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
• PubChem CID: 68868597
• Molecular Formula: C36H56N5O3Si+
• Molecular Weight: 634.96 g/mol
• Exact Mass: 634.41
• IUPAC Name: (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
• SMILES: CC(C)(C)[N+]1(C(=O)O)CCC[C@H](Cn2c(CN(CCO[Si](C)(C)C(C)(C)C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1
• InChI: InChI=1S/C36H55N5O3Si/c1-35(2,3)41(34(42)43)22-13-14-27(26-41)24-40-30-18-10-9-17-29(30)38-32(40)25-39(21-23-44-45(7,8)36(4,5)6)31-19-11-15-28-16-12-20-37-33(28)31/h9-10,12,16-18,20,27,31H,11,13-15,19,21-26H2,1-8H3/p+1/t27-,31+,41?/m1/s1
• InChIKey: JWKXUXSXPZNHQG-CYSXHOANSA-O
• XLogP: 8.04
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.96
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid (CID 68868597) is (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC[C@H](Cn2c(CN(CCO[Si](C)(C)C(C)(C)C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1.

What is the InChIKey of (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?

The InChIKey is JWKXUXSXPZNHQG-CYSXHOANSA-O. The full InChI is InChI=1S/C36H55N5O3Si/c1-35(2,3)41(34(42)43)22-13-14-27(26-41)24-40-30-18-10-9-17-29(30)38-32(40)25-39(21-23-44-45(7,8)36(4,5)6)31-19-11-15-28-16-12-20-37-33(28)31/h9-10,12,16-18,20,27,31H,11,13-15,19,21-26H2,1-8H3/p+1/t27-,31+,41?/m1/s1.

What are the key properties of (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?

(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid has a molecular weight of 634.96 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68868597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).