2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid

C26H51N2O10S2+ — CID 167377562

About 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid (PubChem CID 167377562) has the molecular formula C26H51N2O10S2+ and a molecular weight of 615.83 g/mol. Its IUPAC name is 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid
• PubChem CID: 167377562
• Molecular Formula: C26H51N2O10S2+
• Molecular Weight: 615.83 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCN1CC[N+](C)(CC(O)CS(=O)(=O)O)CC1CC(O)CS(=O)(=O)O
• InChI: InChI=1S/C26H50N2O10S2/c1-22(2)26(31)38-16-12-10-8-6-4-5-7-9-11-13-27-14-15-28(3,19-25(30)21-40(35,36)37)18-23(27)17-24(29)20-39(32,33)34/h23-25,29-30H,1,4-21H2,2-3H3,(H-,32,33,34,35,36,37)/p+1
• InChIKey: GINDRLJOCSZLMZ-UHFFFAOYSA-O
• XLogP: 1.63
• TPSA: 178.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.83
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid?

The IUPAC name of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid (CID 167377562) is 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid.

What is the SMILES notation for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid?

The canonical SMILES for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid is C=C(C)C(=O)OCCCCCCCCCCCN1CC[N+](C)(CC(O)CS(=O)(=O)O)CC1CC(O)CS(=O)(=O)O.

What is the InChIKey of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid?

The InChIKey is GINDRLJOCSZLMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H50N2O10S2/c1-22(2)26(31)38-16-12-10-8-6-4-5-7-9-11-13-27-14-15-28(3,19-25(30)21-40(35,36)37)18-23(27)17-24(29)20-39(32,33)34/h23-25,29-30H,1,4-21H2,2-3H3,(H-,32,33,34,35,36,37)/p+1.

What are the key properties of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid?

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid has a molecular weight of 615.83 g/mol, XLogP of 1.63, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)-4-methyl-1-[11-(2-methylprop-2-enoyloxy)undecyl]piperazin-4-ium-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 167377562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).