disodium;2-aminopentanedioate;dodecan-1-ol

C17H33NNa2O5 — CID 174776149

IUPACdisodium;2-aminopentanedioate;dodecan-1-ol
SMILESCCCCCCCCCCCCO.NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O.C5H9NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-3(5(9)10)1-2-4(7)8;;/h13H,2-12H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2
InChIKeyYLUXFIRHCGZRPS-UHFFFAOYSA-L
MW377.43 g/mol
LogP-5.50
Rot. Bonds14

About disodium;2-aminopentanedioate;dodecan-1-ol

disodium;2-aminopentanedioate;dodecan-1-ol (PubChem CID 174776149) has the molecular formula C17H33NNa2O5 and a molecular weight of 377.43 g/mol. Its IUPAC name is disodium;2-aminopentanedioate;dodecan-1-ol.

Molecular Properties

Compound Namedisodium;2-aminopentanedioate;dodecan-1-ol
PubChem CID174776149
Molecular FormulaC17H33NNa2O5
Molecular Weight377.43 g/mol
Exact Mass377.22
IUPAC Namedisodium;2-aminopentanedioate;dodecan-1-ol
SMILESCCCCCCCCCCCCO.NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O.C5H9NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-3(5(9)10)1-2-4(7)8;;/h13H,2-12H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2
InChIKeyYLUXFIRHCGZRPS-UHFFFAOYSA-L
XLogP-5.50
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-5.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;sodium;2-aminopentanedioate;octadecane
CID 175396926
potassium;disodium;2-aminopentanedioate;dodecane
CID 175396924
disodium;2-aminopentanedioate;ethane-1,2-diol
CID 174730127
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium 4-amino-5-oxo-5-tetradecoxypentanoate
CID 23707988
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
sodium;octan-1-ol;acetate
CID 175533805
diazanium;2-aminopentanedioate
CID 22497325
copper (2S)-2-aminopentanedioate
CID 87093217
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151

Frequently Asked Questions

What is the IUPAC name of disodium;2-aminopentanedioate;dodecan-1-ol?
The IUPAC name of disodium;2-aminopentanedioate;dodecan-1-ol (CID 174776149) is disodium;2-aminopentanedioate;dodecan-1-ol.
What is the SMILES notation for disodium;2-aminopentanedioate;dodecan-1-ol?
The canonical SMILES for disodium;2-aminopentanedioate;dodecan-1-ol is CCCCCCCCCCCCO.NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-aminopentanedioate;dodecan-1-ol?
The InChIKey is YLUXFIRHCGZRPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O.C5H9NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-3(5(9)10)1-2-4(7)8;;/h13H,2-12H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2.
What are the key properties of disodium;2-aminopentanedioate;dodecan-1-ol?
disodium;2-aminopentanedioate;dodecan-1-ol has a molecular weight of 377.43 g/mol, XLogP of -5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-aminopentanedioate;dodecan-1-ol is sourced from PubChem (CID 174776149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).