disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate

C14H29NNa2O8S2 — CID 170847648

IUPACdisodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate
SMILESCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H31NO8S2.2Na/c1-2-3-4-5-6-7-8-15(9-13(16)11-24(18,19)20)10-14(17)12-25(21,22)23;;/h13-14,16-17H,2-12H2,1H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyULXLXIBGLHUPIC-UHFFFAOYSA-L
MW449.50 g/mol
LogP-6.53
Rot. Bonds15

About disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate

disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate (PubChem CID 170847648) has the molecular formula C14H29NNa2O8S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate
PubChem CID170847648
Molecular FormulaC14H29NNa2O8S2
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Namedisodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate
SMILESCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H31NO8S2.2Na/c1-2-3-4-5-6-7-8-15(9-13(16)11-24(18,19)20)10-14(17)12-25(21,22)23;;/h13-14,16-17H,2-12H2,1H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyULXLXIBGLHUPIC-UHFFFAOYSA-L
XLogP-6.53
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 5-6.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate?
The IUPAC name of disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate (CID 170847648) is disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate.
What is the SMILES notation for disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate?
The canonical SMILES for disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate is CCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate?
The InChIKey is ULXLXIBGLHUPIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H31NO8S2.2Na/c1-2-3-4-5-6-7-8-15(9-13(16)11-24(18,19)20)10-14(17)12-25(21,22)23;;/h13-14,16-17H,2-12H2,1H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate?
disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate has a molecular weight of 449.50 g/mol, XLogP of -6.53, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-3-[(2-hydroxy-3-sulfonatopropyl)-octylamino]propane-1-sulfonate is sourced from PubChem (CID 170847648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).