3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid

C18H39NO8S2 — CID 71586803

IUPAC3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C18H39NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyGXJXDLRLPBMZMT-UHFFFAOYSA-N
MW461.64 g/mol
LogP1.71
Rot. Bonds19

About 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid

3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 71586803) has the molecular formula C18H39NO8S2 and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID71586803
Molecular FormulaC18H39NO8S2
Molecular Weight461.64 g/mol
Exact Mass461.21
IUPAC Name3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C18H39NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyGXJXDLRLPBMZMT-UHFFFAOYSA-N
XLogP1.71
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 71586803) is 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid is CCCCCCCCCCCCN(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is GXJXDLRLPBMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(20)15-28(22,23)24)14-18(21)16-29(25,26)27/h17-18,20-21H,2-16H2,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid?
3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 461.64 g/mol, XLogP of 1.71, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl-(2-hydroxy-3-sulfopropyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 71586803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).