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

C8H18N2Na2O6S4 — CID 11429840

IUPACdisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate
SMILESNC(CCS(=O)(=O)[O-])CSSCC(N)CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O6S4.2Na/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);;/q;2*+1/p-2
InChIKeyRKFMIRVALSAQFQ-UHFFFAOYSA-L
MW412.49 g/mol
LogP-7.10
Rot. Bonds11

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

disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate (PubChem CID 11429840) has the molecular formula C8H18N2Na2O6S4 and a molecular weight of 412.49 g/mol. Its IUPAC name is disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate
PubChem CID11429840
Molecular FormulaC8H18N2Na2O6S4
Molecular Weight412.49 g/mol
Exact Mass411.98
IUPAC Namedisodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate
SMILESNC(CCS(=O)(=O)[O-])CSSCC(N)CCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H20N2O6S4.2Na/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);;/q;2*+1/p-2
InChIKeyRKFMIRVALSAQFQ-UHFFFAOYSA-L
XLogP-7.10
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-7.10
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?
The IUPAC name of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate (CID 11429840) is disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate.
What is the SMILES notation for disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate?
The canonical SMILES for disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate is 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?
The InChIKey is RKFMIRVALSAQFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H20N2O6S4.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate?
disodium;3-amino-4-[(2-amino-4-sulfonatobutyl)disulfanyl]butane-1-sulfonate has a molecular weight of 412.49 g/mol, XLogP of -7.10, 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 is sourced from PubChem (CID 11429840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).