disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate

C16H33NNa2O8S2 — CID 170847644

IUPACdisodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H35NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-17(11-15(18)13-26(20,21)22)12-16(19)14-27(23,24)25;;/h15-16,18-19H,2-14H2,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyHPWPPEAUOSSMTN-UHFFFAOYSA-L
MW477.55 g/mol
LogP-5.75
Rot. Bonds17

About disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate

disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 170847644) has the molecular formula C16H33NNa2O8S2 and a molecular weight of 477.55 g/mol. Its IUPAC name is disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
PubChem CID170847644
Molecular FormulaC16H33NNa2O8S2
Molecular Weight477.55 g/mol
Exact Mass477.14
IUPAC Namedisodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H35NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-17(11-15(18)13-26(20,21)22)12-16(19)14-27(23,24)25;;/h15-16,18-19H,2-14H2,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyHPWPPEAUOSSMTN-UHFFFAOYSA-L
XLogP-5.75
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 5-5.75
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;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The IUPAC name of disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate (CID 170847644) is disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCN(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
The InChIKey is HPWPPEAUOSSMTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H35NO8S2.2Na/c1-2-3-4-5-6-7-8-9-10-17(11-15(18)13-26(20,21)22)12-16(19)14-27(23,24)25;;/h15-16,18-19H,2-14H2,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate?
disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 477.55 g/mol, XLogP of -5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[decyl-(2-hydroxy-3-sulfonatopropyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 170847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).