dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium

C40H86N2O8S2+2 — CID 102194152

About dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium

dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium (PubChem CID 102194152) has the molecular formula C40H86N2O8S2+2 and a molecular weight of 787.27 g/mol. Its IUPAC name is dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
• PubChem CID: 102194152
• Molecular Formula: C40H86N2O8S2+2
• Molecular Weight: 787.27 g/mol
• Exact Mass: 786.58
• IUPAC Name: dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
• SMILES: CCCCCCCCCCCC[N+](CC)(CCCCCC[N+](CC)(CCCCCCCCCCCC)CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O
• InChI: InChI=1S/C40H84N2O8S2/c1-5-9-11-13-15-17-19-21-23-27-31-41(7-3,35-39(43)37-51(45,46)47)33-29-25-26-30-34-42(8-4,36-40(44)38-52(48,49)50)32-28-24-22-20-18-16-14-12-10-6-2/h39-40,43-44H,5-38H2,1-4H3/p+2
• InChIKey: DVSRTPPKQHULBI-UHFFFAOYSA-P
• XLogP: 8.56
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.27
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium?

The IUPAC name of dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium (CID 102194152) is dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium.

What is the SMILES notation for dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium?

The canonical SMILES for dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium is CCCCCCCCCCCC[N+](CC)(CCCCCC[N+](CC)(CCCCCCCCCCCC)CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.

What is the InChIKey of dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium?

The InChIKey is DVSRTPPKQHULBI-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H84N2O8S2/c1-5-9-11-13-15-17-19-21-23-27-31-41(7-3,35-39(43)37-51(45,46)47)33-29-25-26-30-34-42(8-4,36-40(44)38-52(48,49)50)32-28-24-22-20-18-16-14-12-10-6-2/h39-40,43-44H,5-38H2,1-4H3/p+2.

What are the key properties of dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium?

dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium has a molecular weight of 787.27 g/mol, XLogP of 8.56, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium is sourced from PubChem (CID 102194152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).