disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate

C17H33NNa2O5S — CID 87220326

IUPACdisodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H35NO5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-18(16-17(19)20)14-12-15-24(21,22)23;;/h2-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeySXVNXAHHEUNGDQ-UHFFFAOYSA-L
MW409.50 g/mol
LogP-4.10
Rot. Bonds17

About disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate

disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate (PubChem CID 87220326) has the molecular formula C17H33NNa2O5S and a molecular weight of 409.50 g/mol. Its IUPAC name is disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate.

Molecular Properties

Compound Namedisodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
PubChem CID87220326
Molecular FormulaC17H33NNa2O5S
Molecular Weight409.50 g/mol
Exact Mass409.19
IUPAC Namedisodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H35NO5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-18(16-17(19)20)14-12-15-24(21,22)23;;/h2-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeySXVNXAHHEUNGDQ-UHFFFAOYSA-L
XLogP-4.10
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 5-4.10
H-Bond Donors ≤ 50
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

lithium 2-(dioctadecylamino)acetate
CID 101313636
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299

Frequently Asked Questions

What is the IUPAC name of disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate?
The IUPAC name of disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate (CID 87220326) is disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate.
What is the SMILES notation for disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate?
The canonical SMILES for disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate is CCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate?
The InChIKey is SXVNXAHHEUNGDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H35NO5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-18(16-17(19)20)14-12-15-24(21,22)23;;/h2-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate?
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate has a molecular weight of 409.50 g/mol, XLogP of -4.10, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate is sourced from PubChem (CID 87220326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).