dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole

C47H73N3O5S — CID 87273954

About dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole

dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole (PubChem CID 87273954) has the molecular formula C47H73N3O5S and a molecular weight of 792.18 g/mol. Its IUPAC name is dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole
• PubChem CID: 87273954
• Molecular Formula: C47H73N3O5S
• Molecular Weight: 792.18 g/mol
• Exact Mass: 791.53
• IUPAC Name: dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole
• SMILES: CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1.CCCCCCCCCCCCOS(=O)(=O)[O-]
• InChI: InChI=1S/C35H48N3O.C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-37-26-27-38(30-37)29-31-21-23-33(24-22-31)35-36-28-34(39-35)32-19-16-15-17-20-32;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h15-17,19-24,26-28,30H,2-14,18,25,29H2,1H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1
• InChIKey: RULOLGHGOVSVFJ-UHFFFAOYSA-M
• XLogP: 13.01
• TPSA: 101.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.18
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole?

The IUPAC name of dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole (CID 87273954) is dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole.

What is the SMILES notation for dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole?

The canonical SMILES for dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole is CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1.CCCCCCCCCCCCOS(=O)(=O)[O-].

What is the InChIKey of dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole?

The InChIKey is RULOLGHGOVSVFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H48N3O.C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-37-26-27-38(30-37)29-31-21-23-33(24-22-31)35-36-28-34(39-35)32-19-16-15-17-20-32;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h15-17,19-24,26-28,30H,2-14,18,25,29H2,1H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1.

What are the key properties of dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole?

dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole has a molecular weight of 792.18 g/mol, XLogP of 13.01, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 87273954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).