sodium 3-(2-ethylhexylamino)-2-sulfopropanoate

C11H22NNaO5S — CID 88789387

IUPACsodium 3-(2-ethylhexylamino)-2-sulfopropanoate
SMILESCCCCC(CC)CNCC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C11H23NO5S.Na/c1-3-5-6-9(4-2)7-12-8-10(11(13)14)18(15,16)17;/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyRFLQYSIRYFLBFN-UHFFFAOYSA-M
MW303.36 g/mol
LogP-3.20
Rot. Bonds10

About sodium 3-(2-ethylhexylamino)-2-sulfopropanoate

sodium 3-(2-ethylhexylamino)-2-sulfopropanoate (PubChem CID 88789387) has the molecular formula C11H22NNaO5S and a molecular weight of 303.36 g/mol. Its IUPAC name is sodium 3-(2-ethylhexylamino)-2-sulfopropanoate.

Molecular Properties

Compound Namesodium 3-(2-ethylhexylamino)-2-sulfopropanoate
PubChem CID88789387
Molecular FormulaC11H22NNaO5S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Namesodium 3-(2-ethylhexylamino)-2-sulfopropanoate
SMILESCCCCC(CC)CNCC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C11H23NO5S.Na/c1-3-5-6-9(4-2)7-12-8-10(11(13)14)18(15,16)17;/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyRFLQYSIRYFLBFN-UHFFFAOYSA-M
XLogP-3.20
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-sulfododecanoate
CID 23687743
octakis(dihydroxy(dioxo)molybdenum);2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 173007117
dihydroxy(dioxo)molybdenum;2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 87301269
magnesium;2-ethyl-N-(2-ethylhexyl)hexan-1-amine;dichloride
CID 174776336
potassium 2-sulfohexadecanoate
CID 87204101
calcium bis(2-sulfohexadecanoate)
CID 139656098
2-amino-3-(2-ethylhexylamino)propanoic acid
CID 107816719
calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
2-ethyl-N-pentylhexan-1-amine
CID 43081963
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
N,2-diethylhexan-1-amine
CID 14272988

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-ethylhexylamino)-2-sulfopropanoate?
The IUPAC name of sodium 3-(2-ethylhexylamino)-2-sulfopropanoate (CID 88789387) is sodium 3-(2-ethylhexylamino)-2-sulfopropanoate.
What is the SMILES notation for sodium 3-(2-ethylhexylamino)-2-sulfopropanoate?
The canonical SMILES for sodium 3-(2-ethylhexylamino)-2-sulfopropanoate is CCCCC(CC)CNCC(C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-(2-ethylhexylamino)-2-sulfopropanoate?
The InChIKey is RFLQYSIRYFLBFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23NO5S.Na/c1-3-5-6-9(4-2)7-12-8-10(11(13)14)18(15,16)17;/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(2-ethylhexylamino)-2-sulfopropanoate?
sodium 3-(2-ethylhexylamino)-2-sulfopropanoate has a molecular weight of 303.36 g/mol, XLogP of -3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-ethylhexylamino)-2-sulfopropanoate is sourced from PubChem (CID 88789387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).