disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate

C16H29NNa2O6S — CID 88626398

IUPACdisodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
SMILESCCCCCCCCCCCCC(CC(N)=O)(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H31NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;;/h2-13H2,1H3,(H2,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyOHUJBWNYYNFAHJ-UHFFFAOYSA-L
MW409.46 g/mol
LogP-4.79
Rot. Bonds15

About disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate

disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate (PubChem CID 88626398) has the molecular formula C16H29NNa2O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate.

Molecular Properties

Compound Namedisodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
PubChem CID88626398
Molecular FormulaC16H29NNa2O6S
Molecular Weight409.46 g/mol
Exact Mass409.15
IUPAC Namedisodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
SMILESCCCCCCCCCCCCC(CC(N)=O)(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H31NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;;/h2-13H2,1H3,(H2,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyOHUJBWNYYNFAHJ-UHFFFAOYSA-L
XLogP-4.79
TPSA140.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 5-4.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
calcium 2,2-didodecylpropanedioate
CID 153423845
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate?
The IUPAC name of disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate (CID 88626398) is disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate.
What is the SMILES notation for disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate?
The canonical SMILES for disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate is CCCCCCCCCCCCC(CC(N)=O)(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate?
The InChIKey is OHUJBWNYYNFAHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H31NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,13-14(17)18)24(21,22)23;;/h2-13H2,1H3,(H2,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate?
disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate has a molecular weight of 409.46 g/mol, XLogP of -4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate is sourced from PubChem (CID 88626398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).