3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate

C28H43N5O6S — CID 11657112

About 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate

3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate (PubChem CID 11657112) has the molecular formula C28H43N5O6S and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate.

Molecular Properties

• Compound Name: 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate
• PubChem CID: 11657112
• Molecular Formula: C28H43N5O6S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.29
• IUPAC Name: 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate
• SMILES: CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.COS(=O)(=O)[O-]
• InChI: InChI=1S/C27H39N5O2.CH4O4S/c1-7-32(6,8-2)17-11-16-28-25(33)15-14-20-18-21(27(3,4)5)26(34)24(19-20)31-29-22-12-9-10-13-23(22)30-31;1-5-6(2,3)4/h9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34);1H3,(H,2,3,4)
• InChIKey: ALMZVQVAXMNRQF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 146.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate?

The IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate (CID 11657112) is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate.

What is the SMILES notation for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate?

The canonical SMILES for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate is CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.COS(=O)(=O)[O-].

What is the InChIKey of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate?

The InChIKey is ALMZVQVAXMNRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2.CH4O4S/c1-7-32(6,8-2)17-11-16-28-25(33)15-14-20-18-21(27(3,4)5)26(34)24(19-20)31-29-22-12-9-10-13-23(22)30-31;1-5-6(2,3)4/h9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34);1H3,(H,2,3,4).

What are the key properties of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate?

3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate has a molecular weight of 577.75 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate is sourced from PubChem (CID 11657112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).