bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid

C10H28N6O6S4 — CID 173447425

IUPACbis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCSSCCCCS(=O)(=O)O.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C8H18O6S4.2CH5N3/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14;2*2-1(3)4/h1-8H2,(H,9,10,11)(H,12,13,14);2*(H5,2,3,4)
InChIKeyBFNFBFGONABZRQ-UHFFFAOYSA-N
MW456.64 g/mol
LogP-0.62
Rot. Bonds11

About bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid

bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid (PubChem CID 173447425) has the molecular formula C10H28N6O6S4 and a molecular weight of 456.64 g/mol. Its IUPAC name is bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid.

Molecular Properties

Compound Namebis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid
PubChem CID173447425
Molecular FormulaC10H28N6O6S4
Molecular Weight456.64 g/mol
Exact Mass456.10
IUPAC Namebis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCSSCCCCS(=O)(=O)O.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C8H18O6S4.2CH5N3/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14;2*2-1(3)4/h1-8H2,(H,9,10,11)(H,12,13,14);2*(H5,2,3,4)
InChIKeyBFNFBFGONABZRQ-UHFFFAOYSA-N
XLogP-0.62
TPSA260.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 5-0.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid?
The IUPAC name of bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid (CID 173447425) is bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid.
What is the SMILES notation for bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid?
The canonical SMILES for bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid is O=S(=O)(O)CCCCSSCCCCS(=O)(=O)O.[H]N=C(N)N.[H]N=C(N)N.
What is the InChIKey of bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid?
The InChIKey is BFNFBFGONABZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S4.2CH5N3/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14;2*2-1(3)4/h1-8H2,(H,9,10,11)(H,12,13,14);2*(H5,2,3,4).
What are the key properties of bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid?
bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid has a molecular weight of 456.64 g/mol, XLogP of -0.62, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid is sourced from PubChem (CID 173447425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).