lithium 1,4-diaminobutane-1-sulfonate

C4H11LiN2O3S — CID 175068866

IUPAClithium 1,4-diaminobutane-1-sulfonate
SMILESNCCCC(N)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C4H12N2O3S.Li/c5-3-1-2-4(6)10(7,8)9;/h4H,1-3,5-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyDROWGINJTJQMIV-UHFFFAOYSA-M
MW174.15 g/mol
LogP-4.44
Rot. Bonds4

About lithium 1,4-diaminobutane-1-sulfonate

lithium 1,4-diaminobutane-1-sulfonate (PubChem CID 175068866) has the molecular formula C4H11LiN2O3S and a molecular weight of 174.15 g/mol. Its IUPAC name is lithium 1,4-diaminobutane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,4-diaminobutane-1-sulfonate
PubChem CID175068866
Molecular FormulaC4H11LiN2O3S
Molecular Weight174.15 g/mol
Exact Mass174.07
IUPAC Namelithium 1,4-diaminobutane-1-sulfonate
SMILESNCCCC(N)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C4H12N2O3S.Li/c5-3-1-2-4(6)10(7,8)9;/h4H,1-3,5-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyDROWGINJTJQMIV-UHFFFAOYSA-M
XLogP-4.44
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-4.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium 1,4-diaminobutane-1-sulfonate 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

(1R)-1,5-diaminopentane-1-sulfonamide
CID 87425398
dialuminum;bis(hexane-1,6-diamine);trisulfate
CID 173360259
lithium 3-aminopropane-1-sulfonate
CID 118523249
(2S)-2,6-diaminohexanoic acid;manganese(2+);sulfate
CID 162033415
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
1-(4-methylphenyl)sulfonylhexane-1,6-diamine
CID 18353514
tridecane-1,4,7,10,13-pentamine
CID 86224803
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
strontium bis(3-aminopropane-1-sulfonate)
CID 87367236
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973
1,6-diaminohexane-3-sulfonic acid
CID 19767334

Frequently Asked Questions

What is the IUPAC name of lithium 1,4-diaminobutane-1-sulfonate?
The IUPAC name of lithium 1,4-diaminobutane-1-sulfonate (CID 175068866) is lithium 1,4-diaminobutane-1-sulfonate.
What is the SMILES notation for lithium 1,4-diaminobutane-1-sulfonate?
The canonical SMILES for lithium 1,4-diaminobutane-1-sulfonate is NCCCC(N)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 1,4-diaminobutane-1-sulfonate?
The InChIKey is DROWGINJTJQMIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N2O3S.Li/c5-3-1-2-4(6)10(7,8)9;/h4H,1-3,5-6H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium 1,4-diaminobutane-1-sulfonate?
lithium 1,4-diaminobutane-1-sulfonate has a molecular weight of 174.15 g/mol, XLogP of -4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,4-diaminobutane-1-sulfonate is sourced from PubChem (CID 175068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).