3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid

C19H39NO5S — CID 88830089

IUPAC3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C19H39NO5S/c1-5-9-11-16(7-3)13-20(14-17(8-4)12-10-6-2)15-18(19(21)22)26(23,24)25/h16-18H,5-15H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyXKDCAOMPANFQKB-UHFFFAOYSA-N
MW393.59 g/mol
LogP4.06
Rot. Bonds16

About 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid

3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid (PubChem CID 88830089) has the molecular formula C19H39NO5S and a molecular weight of 393.59 g/mol. Its IUPAC name is 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid
PubChem CID88830089
Molecular FormulaC19H39NO5S
Molecular Weight393.59 g/mol
Exact Mass393.25
IUPAC Name3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C19H39NO5S/c1-5-9-11-16(7-3)13-20(14-17(8-4)12-10-6-2)15-18(19(21)22)26(23,24)25/h16-18H,5-15H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyXKDCAOMPANFQKB-UHFFFAOYSA-N
XLogP4.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid?
The IUPAC name of 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid (CID 88830089) is 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid.
What is the SMILES notation for 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid?
The canonical SMILES for 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid is CCCCC(CC)CN(CC(CC)CCCC)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid?
The InChIKey is XKDCAOMPANFQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO5S/c1-5-9-11-16(7-3)13-20(14-17(8-4)12-10-6-2)15-18(19(21)22)26(23,24)25/h16-18H,5-15H2,1-4H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid?
3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid has a molecular weight of 393.59 g/mol, XLogP of 4.06, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethylhexyl)amino]-2-sulfopropanoic acid is sourced from PubChem (CID 88830089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).