bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate

C46H76BrN3O14S — CID 16718562

About bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate

bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate (PubChem CID 16718562) has the molecular formula C46H76BrN3O14S and a molecular weight of 1007.09 g/mol. Its IUPAC name is bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate.

Molecular Properties

• Compound Name: bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate
• PubChem CID: 16718562
• Molecular Formula: C46H76BrN3O14S
• Molecular Weight: 1007.09 g/mol
• Exact Mass: 1005.42
• IUPAC Name: bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate
• SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O.O=S(=O)(O)O.[Br-]
• InChI: InChI=1S/C20H30NO3.2C13H21NO3.BrH.H2O4S.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;;1-5(2,3)4;/h4-8,14,16-19,22H,9-13H2,1-3H3;2*4-6,12,14-17H,7-8H2,1-3H3;1H;(H2,1,2,3,4);1H2/q+1;;;;;/p-1/t16-,17+,18?,19?,21?
• InChIKey: KQKYXMPKPVOQHJ-ODIOMTCGSA-M
• XLogP: 0.99
• TPSA: 298.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.09
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate?

The IUPAC name of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate (CID 16718562) is bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate.

What is the SMILES notation for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate?

The canonical SMILES for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O.O=S(=O)(O)O.[Br-].

What is the InChIKey of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate?

The InChIKey is KQKYXMPKPVOQHJ-ODIOMTCGSA-M. The full InChI is InChI=1S/C20H30NO3.2C13H21NO3.BrH.H2O4S.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;;1-5(2,3)4;/h4-8,14,16-19,22H,9-13H2,1-3H3;2*4-6,12,14-17H,7-8H2,1-3H3;1H;(H2,1,2,3,4);1H2/q+1;;;;;/p-1/t16-,17+,18?,19?,21?;;;;;.

What are the key properties of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate?

bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate has a molecular weight of 1007.09 g/mol, XLogP of 0.99, 13 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol);[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;bromide;hydrate is sourced from PubChem (CID 16718562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).