sodium N-(3-sulfopropyl)ethanimidate

C5H10NNaO4S — CID 102438336

IUPACsodium N-(3-sulfopropyl)ethanimidate
SMILESC/C([O-])=N\CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyXJLMLOAYGUOMDM-UHFFFAOYSA-M
MW203.19 g/mol
LogP-3.95
Rot. Bonds4

About sodium N-(3-sulfopropyl)ethanimidate

sodium N-(3-sulfopropyl)ethanimidate (PubChem CID 102438336) has the molecular formula C5H10NNaO4S and a molecular weight of 203.19 g/mol. Its IUPAC name is sodium N-(3-sulfopropyl)ethanimidate.

Molecular Properties

Compound Namesodium N-(3-sulfopropyl)ethanimidate
PubChem CID102438336
Molecular FormulaC5H10NNaO4S
Molecular Weight203.19 g/mol
Exact Mass203.02
IUPAC Namesodium N-(3-sulfopropyl)ethanimidate
SMILESC/C([O-])=N\CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyXJLMLOAYGUOMDM-UHFFFAOYSA-M
XLogP-3.95
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-3.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium N-(3-sulfopropyl)ethanimidate 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

CID 88853027
CID 88853027
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
4-oxopentane-1-sulfonic acid
CID 58091797
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847

Frequently Asked Questions

What is the IUPAC name of sodium N-(3-sulfopropyl)ethanimidate?
The IUPAC name of sodium N-(3-sulfopropyl)ethanimidate (CID 102438336) is sodium N-(3-sulfopropyl)ethanimidate.
What is the SMILES notation for sodium N-(3-sulfopropyl)ethanimidate?
The canonical SMILES for sodium N-(3-sulfopropyl)ethanimidate is C/C([O-])=N\CCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium N-(3-sulfopropyl)ethanimidate?
The InChIKey is XJLMLOAYGUOMDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium N-(3-sulfopropyl)ethanimidate?
sodium N-(3-sulfopropyl)ethanimidate has a molecular weight of 203.19 g/mol, XLogP of -3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-sulfopropyl)ethanimidate is sourced from PubChem (CID 102438336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).