sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride

C5H15N2NaO3S — CID 174769406

IUPACsodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride
SMILESCC(CCN)C(N)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H14N2O3S.Na.H/c1-4(2-3-6)5(7)11(8,9)10;;/h4-5H,2-3,6-7H2,1H3,(H,8,9,10);;/q;+1;-1
InChIKeyDOJGZXVRRRWTEN-UHFFFAOYSA-N
MW206.24 g/mol
LogP-3.74
Rot. Bonds4

About sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride

sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride (PubChem CID 174769406) has the molecular formula C5H15N2NaO3S and a molecular weight of 206.24 g/mol. Its IUPAC name is sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride
PubChem CID174769406
Molecular FormulaC5H15N2NaO3S
Molecular Weight206.24 g/mol
Exact Mass206.07
IUPAC Namesodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride
SMILESCC(CCN)C(N)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H14N2O3S.Na.H/c1-4(2-3-6)5(7)11(8,9)10;;/h4-5H,2-3,6-7H2,1H3,(H,8,9,10);;/q;+1;-1
InChIKeyDOJGZXVRRRWTEN-UHFFFAOYSA-N
XLogP-3.74
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-3.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride?
The IUPAC name of sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride (CID 174769406) is sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride is CC(CCN)C(N)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride?
The InChIKey is DOJGZXVRRRWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S.Na.H/c1-4(2-3-6)5(7)11(8,9)10;;/h4-5H,2-3,6-7H2,1H3,(H,8,9,10);;/q;+1;-1.
What are the key properties of sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride?
sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride has a molecular weight of 206.24 g/mol, XLogP of -3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride is sourced from PubChem (CID 174769406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).