4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate

C24H53NO8S3 — CID 131880713

IUPAC4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CC[S+](C)CC1.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/C22H47NS.2CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)19-21-24(3)22-20-23;2*1-5-6(2,3)4/h4-22H2,1-3H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyNUYGLQOQCFULCU-UHFFFAOYSA-L
MW579.89 g/mol
LogP4.36
Rot. Bonds17

About 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate

4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate (PubChem CID 131880713) has the molecular formula C24H53NO8S3 and a molecular weight of 579.89 g/mol. Its IUPAC name is 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate.

Molecular Properties

Compound Name4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate
PubChem CID131880713
Molecular FormulaC24H53NO8S3
Molecular Weight579.89 g/mol
Exact Mass579.29
IUPAC Name4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CC[S+](C)CC1.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/C22H47NS.2CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)19-21-24(3)22-20-23;2*1-5-6(2,3)4/h4-22H2,1-3H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyNUYGLQOQCFULCU-UHFFFAOYSA-L
XLogP4.36
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.89
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
CID 10324234
1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
CID 134450987

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate?
The IUPAC name of 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate (CID 131880713) is 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate.
What is the SMILES notation for 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate?
The canonical SMILES for 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate is CCCCCCCCCCCCCCCC[N+]1(C)CC[S+](C)CC1.COS(=O)(=O)[O-].COS(=O)(=O)[O-].
What is the InChIKey of 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate?
The InChIKey is NUYGLQOQCFULCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H47NS.2CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)19-21-24(3)22-20-23;2*1-5-6(2,3)4/h4-22H2,1-3H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate?
4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate has a molecular weight of 579.89 g/mol, XLogP of 4.36, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate is sourced from PubChem (CID 131880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).