methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium

C38H57NO22S — CID 157276637

About methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium

methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium (PubChem CID 157276637) has the molecular formula C38H57NO22S and a molecular weight of 911.93 g/mol. Its IUPAC name is methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium.

Molecular Properties

• Compound Name: methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
• PubChem CID: 157276637
• Molecular Formula: C38H57NO22S
• Molecular Weight: 911.93 g/mol
• Exact Mass: 911.31
• IUPAC Name: methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
• SMILES: C=C(C)C(=O)OCCOC(=O)CCC(=O)OCC[N+](C)(CCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)CCOC(=O)CCC(=O)OCCOC(=O)C(=C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C37H54NO18.CH4O4S/c1-26(2)35(45)54-23-20-51-32(42)11-8-29(39)48-17-14-38(7,15-18-49-30(40)9-12-33(43)52-21-24-55-36(46)27(3)4)16-19-50-31(41)10-13-34(44)53-22-25-56-37(47)28(5)6;1-5-6(2,3)4/h1,3,5,8-25H2,2,4,6-7H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: QZANWENNBVKTQD-UHFFFAOYSA-M
• XLogP: 0.48
• TPSA: 303.13 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.93
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium?

The IUPAC name of methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium (CID 157276637) is methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium.

What is the SMILES notation for methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium?

The canonical SMILES for methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCC[N+](C)(CCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)CCOC(=O)CCC(=O)OCCOC(=O)C(=C)C.COS(=O)(=O)[O-].

What is the InChIKey of methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium?

The InChIKey is QZANWENNBVKTQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H54NO18.CH4O4S/c1-26(2)35(45)54-23-20-51-32(42)11-8-29(39)48-17-14-38(7,15-18-49-30(40)9-12-33(43)52-21-24-55-36(46)27(3)4)16-19-50-31(41)10-13-34(44)53-22-25-56-37(47)28(5)6;1-5-6(2,3)4/h1,3,5,8-25H2,2,4,6-7H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium?

methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium has a molecular weight of 911.93 g/mol, XLogP of 0.48, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium is sourced from PubChem (CID 157276637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).