sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate

C9H20NNaO3S3 — CID 175454154

IUPACsodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate
SMILESCCCCSSCC(N)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H21NO3S3.Na/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13;/h9H,2-8,10H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyNYBOKNKBBMQSOA-UHFFFAOYSA-M
MW309.45 g/mol
LogP-1.18
Rot. Bonds10

About sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate

sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate (PubChem CID 175454154) has the molecular formula C9H20NNaO3S3 and a molecular weight of 309.45 g/mol. Its IUPAC name is sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate
PubChem CID175454154
Molecular FormulaC9H20NNaO3S3
Molecular Weight309.45 g/mol
Exact Mass309.05
IUPAC Namesodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate
SMILESCCCCSSCC(N)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H21NO3S3.Na/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13;/h9H,2-8,10H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyNYBOKNKBBMQSOA-UHFFFAOYSA-M
XLogP-1.18
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
CID 175454155
sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
CID 161360607
cesium hexane-1-sulfonate
CID 141317548
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
lithium butane-1-sulfonate
CID 23684871
3-tetradecan-2-ylsulfanylpropane-1-sulfonate
CID 59222637

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate?
The IUPAC name of sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate (CID 175454154) is sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate.
What is the SMILES notation for sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate?
The canonical SMILES for sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate is CCCCSSCC(N)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate?
The InChIKey is NYBOKNKBBMQSOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO3S3.Na/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13;/h9H,2-8,10H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate?
sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate has a molecular weight of 309.45 g/mol, XLogP of -1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate is sourced from PubChem (CID 175454154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).