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

C49H104N7O24S6Si+ — CID 167409368

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

dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (PubChem CID 167409368) has the molecular formula C49H104N7O24S6Si+ and a molecular weight of 1395.88 g/mol. Its IUPAC name is dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.

Molecular Properties

• Compound Name: dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
• PubChem CID: 167409368
• Molecular Formula: C49H104N7O24S6Si+
• Molecular Weight: 1395.88 g/mol
• Exact Mass: 1394.52
• IUPAC Name: dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)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/C49H103N7O24S6Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-29-56(2,3)30-16-31-87(78-47(41-84(69,70)71)35-53-23-17-50(18-24-53)32-44(57)38-81(60,61)62,79-48(42-85(72,73)74)36-54-25-19-51(20-26-54)33-45(58)39-82(63,64)65)80-49(43-86(75,76)77)37-55-27-21-52(22-28-55)34-46(59)40-83(66,67)68/h44-49,57-59H,4-43H2,1-3H3,(H5-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
• InChIKey: COKFLEPVUDPTAP-UHFFFAOYSA-O
• XLogP: -1.49
• TPSA: 434.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.88
LogP ≤ 5	-1.49
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 dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

The IUPAC name of dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (CID 167409368) is dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.

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

The canonical SMILES for dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is CCCCCCCCCCCCCC[N+](C)(C)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 dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?

The InChIKey is COKFLEPVUDPTAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H103N7O24S6Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-29-56(2,3)30-16-31-87(78-47(41-84(69,70)71)35-53-23-17-50(18-24-53)32-44(57)38-81(60,61)62,79-48(42-85(72,73)74)36-54-25-19-51(20-26-54)33-45(58)39-82(63,64)65)80-49(43-86(75,76)77)37-55-27-21-52(22-28-55)34-46(59)40-83(66,67)68/h44-49,57-59H,4-43H2,1-3H3,(H5-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1.

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

dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium has a molecular weight of 1395.88 g/mol, XLogP of -1.49, 47 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is sourced from PubChem (CID 167409368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).