disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride

C8H20Cl2N2Na2O6S4 — CID 10435464

IUPACdisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride
SMILESCl.Cl.NC(CCS(=O)(=O)[O-])CSSCC(N)CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O6S4.2ClH.2Na/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16;;;;/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16);2*1H;;/q;;;2*+1/p-2
InChIKeyLNFPATRFKQDMNN-UHFFFAOYSA-L
MW485.41 g/mol
LogP-6.26
Rot. Bonds11

About disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride

disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride (PubChem CID 10435464) has the molecular formula C8H20Cl2N2Na2O6S4 and a molecular weight of 485.41 g/mol. Its IUPAC name is disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride.

Molecular Properties

Compound Namedisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride
PubChem CID10435464
Molecular FormulaC8H20Cl2N2Na2O6S4
Molecular Weight485.41 g/mol
Exact Mass483.94
IUPAC Namedisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride
SMILESCl.Cl.NC(CCS(=O)(=O)[O-])CSSCC(N)CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O6S4.2ClH.2Na/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16;;;;/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16);2*1H;;/q;;;2*+1/p-2
InChIKeyLNFPATRFKQDMNN-UHFFFAOYSA-L
XLogP-6.26
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 5-6.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride?
The IUPAC name of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride (CID 10435464) is disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride.
What is the SMILES notation for disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride?
The canonical SMILES for disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride is Cl.Cl.NC(CCS(=O)(=O)[O-])CSSCC(N)CCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride?
The InChIKey is LNFPATRFKQDMNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H20N2O6S4.2ClH.2Na/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16;;;;/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16);2*1H;;/q;;;2*+1/p-2.
What are the key properties of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride?
disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride has a molecular weight of 485.41 g/mol, XLogP of -6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate;dihydrochloride is sourced from PubChem (CID 10435464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).