2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate

C11H17NO8S2 — CID 88528148

IUPAC2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
SMILESCc1cccc(N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C11H17NO8S2/c1-10-3-2-4-11(9-10)12(5-7-19-21(13,14)15)6-8-20-22(16,17)18/h2-4,9H,5-8H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyLFSWZTYJBMIEJH-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.44
Rot. Bonds9

About 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate

2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate (PubChem CID 88528148) has the molecular formula C11H17NO8S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
PubChem CID88528148
Molecular FormulaC11H17NO8S2
Molecular Weight355.39 g/mol
Exact Mass355.04
IUPAC Name2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
SMILESCc1cccc(N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C11H17NO8S2/c1-10-3-2-4-11(9-10)12(5-7-19-21(13,14)15)6-8-20-22(16,17)18/h2-4,9H,5-8H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyLFSWZTYJBMIEJH-UHFFFAOYSA-N
XLogP0.44
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
CID 88819342
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533
sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
CID 173257441
2-[N-[2-(2-hydroxyethoxy)ethyl]-3-methylanilino]ethanol
CID 54440196
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
ethane;2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 143917087
3-methyl-N,N-bis(2-prop-2-enoxyethyl)aniline
CID 139697285
N-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-3-methylaniline
CID 124925556
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
CID 138691667
CID 138691667
N,N-dibutyl-3-methylaniline
CID 15332677

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate?
The IUPAC name of 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate (CID 88528148) is 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate is Cc1cccc(N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)c1.
What is the InChIKey of 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate?
The InChIKey is LFSWZTYJBMIEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO8S2/c1-10-3-2-4-11(9-10)12(5-7-19-21(13,14)15)6-8-20-22(16,17)18/h2-4,9H,5-8H2,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate?
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate has a molecular weight of 355.39 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate is sourced from PubChem (CID 88528148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).