dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate

C31H49NO6S2 — CID 5496238

IUPACdimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)Oc1ccc([S+](C)C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C30H45NO2S.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-29(32)31-30(25-26-18-15-14-16-19-26)33-27-21-23-28(24-22-27)34(2)3;1-5-6(2,3)4/h14-16,18-19,21-24,30H,4-13,17,20,25H2,1-3H3;1H3,(H,2,3,4)/t30-;/m1./s1
InChIKeyXBQUESXNXBJAEK-VNUFCWELSA-N
MW595.87 g/mol
LogP6.78
Rot. Bonds19

About dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate

dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate (PubChem CID 5496238) has the molecular formula C31H49NO6S2 and a molecular weight of 595.87 g/mol. Its IUPAC name is dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate
PubChem CID5496238
Molecular FormulaC31H49NO6S2
Molecular Weight595.87 g/mol
Exact Mass595.30
IUPAC Namedimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)Oc1ccc([S+](C)C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C30H45NO2S.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-29(32)31-30(25-26-18-15-14-16-19-26)33-27-21-23-28(24-22-27)34(2)3;1-5-6(2,3)4/h14-16,18-19,21-24,30H,4-13,17,20,25H2,1-3H3;1H3,(H,2,3,4)/t30-;/m1./s1
InChIKeyXBQUESXNXBJAEK-VNUFCWELSA-N
XLogP6.78
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate?
The IUPAC name of dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate (CID 5496238) is dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate.
What is the SMILES notation for dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate?
The canonical SMILES for dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate is CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)Oc1ccc([S+](C)C)cc1.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate?
The InChIKey is XBQUESXNXBJAEK-VNUFCWELSA-N. The full InChI is InChI=1S/C30H45NO2S.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-29(32)31-30(25-26-18-15-14-16-19-26)33-27-21-23-28(24-22-27)34(2)3;1-5-6(2,3)4/h14-16,18-19,21-24,30H,4-13,17,20,25H2,1-3H3;1H3,(H,2,3,4)/t30-;/m1./s1.
What are the key properties of dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate?
dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate has a molecular weight of 595.87 g/mol, XLogP of 6.78, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium;methyl sulfate is sourced from PubChem (CID 5496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).