disodium;2-(dodecylamino)butanedioate

C16H29NNa2O4 — CID 101484002

IUPACdisodium;2-(dodecylamino)butanedioate
SMILESCCCCCCCCCCCCNC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);;/q;2*+1/p-2
InChIKeyIJSZJGWLKHOJPK-UHFFFAOYSA-L
MW345.39 g/mol
LogP-5.24
Rot. Bonds15

About disodium;2-(dodecylamino)butanedioate

disodium;2-(dodecylamino)butanedioate (PubChem CID 101484002) has the molecular formula C16H29NNa2O4 and a molecular weight of 345.39 g/mol. Its IUPAC name is disodium;2-(dodecylamino)butanedioate.

Molecular Properties

Compound Namedisodium;2-(dodecylamino)butanedioate
PubChem CID101484002
Molecular FormulaC16H29NNa2O4
Molecular Weight345.39 g/mol
Exact Mass345.19
IUPAC Namedisodium;2-(dodecylamino)butanedioate
SMILESCCCCCCCCCCCCNC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);;/q;2*+1/p-2
InChIKeyIJSZJGWLKHOJPK-UHFFFAOYSA-L
XLogP-5.24
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 5-5.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S)-2-(undecylamino)pentanoate
CID 102270355
disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
CID 175700171
sodium (2S)-6-amino-2-(octadecylamino)hexanoate
CID 172749951
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
CID 172894479
CID 172894479
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
2-(decylamino)butanedioic acid
CID 11162902
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286

Frequently Asked Questions

What is the IUPAC name of disodium;2-(dodecylamino)butanedioate?
The IUPAC name of disodium;2-(dodecylamino)butanedioate (CID 101484002) is disodium;2-(dodecylamino)butanedioate.
What is the SMILES notation for disodium;2-(dodecylamino)butanedioate?
The canonical SMILES for disodium;2-(dodecylamino)butanedioate is CCCCCCCCCCCCNC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(dodecylamino)butanedioate?
The InChIKey is IJSZJGWLKHOJPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H31NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;2-(dodecylamino)butanedioate?
disodium;2-(dodecylamino)butanedioate has a molecular weight of 345.39 g/mol, XLogP of -5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(dodecylamino)butanedioate is sourced from PubChem (CID 101484002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).