2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate

C6H12NO12S3-3 — CID 101494837

IUPAC2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate
SMILESO=S(=O)([O-])OCCN(CCOS(=O)(=O)[O-])CCOS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO12S3/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16/h1-6H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3
InChIKeyVWPINENMDRLIAS-UHFFFAOYSA-K
MW386.36 g/mol
LogP-3.28
Rot. Bonds12

About 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate

2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate (PubChem CID 101494837) has the molecular formula C6H12NO12S3-3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate.

Molecular Properties

Compound Name2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate
PubChem CID101494837
Molecular FormulaC6H12NO12S3-3
Molecular Weight386.36 g/mol
Exact Mass385.95
IUPAC Name2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate
SMILESO=S(=O)([O-])OCCN(CCOS(=O)(=O)[O-])CCOS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO12S3/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16/h1-6H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3
InChIKeyVWPINENMDRLIAS-UHFFFAOYSA-K
XLogP-3.28
TPSA202.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]ethyl sulfate
CID 59107411
hydron;2-hydroxyethyl sulfate
CID 173263896
2-pyrrolidin-1-ium-1-ylethyl sulfate
CID 169323893
3-aminopropyl sulfate;hydron
CID 173194212
lithium 5-hydroxypentyl sulfate
CID 23563916
12-hydroxydodecyl sulfate
CID 167388974
but-3-ynyl sulfate;hydron
CID 173004629
lithium fluoromethyl sulfate
CID 118676430
sodium heptacosyl sulfate
CID 155090064
zinc octyl sulfate
CID 139716471
calcium nonyl sulfate
CID 101286747
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl sulfate
CID 20775345

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate?
The IUPAC name of 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate (CID 101494837) is 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate.
What is the SMILES notation for 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate?
The canonical SMILES for 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate is O=S(=O)([O-])OCCN(CCOS(=O)(=O)[O-])CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate?
The InChIKey is VWPINENMDRLIAS-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H15NO12S3/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16/h1-6H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3.
What are the key properties of 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate?
2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate has a molecular weight of 386.36 g/mol, XLogP of -3.28, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate is sourced from PubChem (CID 101494837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).