didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium

C58H122N7O24S6Si+ — CID 167409181

About didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium

didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (PubChem CID 167409181) has the molecular formula C58H122N7O24S6Si+ and a molecular weight of 1522.13 g/mol. Its IUPAC name is didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.

Molecular Properties

• Compound Name: didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
• PubChem CID: 167409181
• Molecular Formula: C58H122N7O24S6Si+
• Molecular Weight: 1522.13 g/mol
• Exact Mass: 1520.66
• IUPAC Name: didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
• SMILES: CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCC[Si](OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)(OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O
• InChI: InChI=1S/C58H121N7O24S6Si/c1-4-6-8-10-12-14-16-18-20-22-37-65(3,38-23-21-19-17-15-13-11-9-7-5-2)39-24-40-96(87-56(50-93(78,79)80)44-62-31-25-59(26-32-62)41-53(66)47-90(69,70)71,88-57(51-94(81,82)83)45-63-33-27-60(28-34-63)42-54(67)48-91(72,73)74)89-58(52-95(84,85)86)46-64-35-29-61(30-36-64)43-55(68)49-92(75,76)77/h53-58,66-68H,4-52H2,1-3H3,(H5-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
• InChIKey: XTWCGFGPZLNJMT-UHFFFAOYSA-O
• XLogP: 2.02
• TPSA: 434.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 56
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.13
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

The IUPAC name of didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (CID 167409181) is didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.

What is the SMILES notation for didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

The canonical SMILES for didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCC[Si](OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)(OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O.

What is the InChIKey of didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

The InChIKey is XTWCGFGPZLNJMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H121N7O24S6Si/c1-4-6-8-10-12-14-16-18-20-22-37-65(3,38-23-21-19-17-15-13-11-9-7-5-2)39-24-40-96(87-56(50-93(78,79)80)44-62-31-25-59(26-32-62)41-53(66)47-90(69,70)71,88-57(51-94(81,82)83)45-63-33-27-60(28-34-63)42-54(67)48-91(72,73)74)89-58(52-95(84,85)86)46-64-35-29-61(30-36-64)43-55(68)49-92(75,76)77/h53-58,66-68H,4-52H2,1-3H3,(H5-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1.

What are the key properties of didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium has a molecular weight of 1522.13 g/mol, XLogP of 2.02, 56 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is sourced from PubChem (CID 167409181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).