disodium bis(2-(dodecylamino)propanoate)

C30H60N2Na2O4 — CID 141188240

IUPACdisodium bis(2-(dodecylamino)propanoate)
SMILESCCCCCCCCCCCCNC(C)C(=O)[O-].CCCCCCCCCCCCNC(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C15H31NO2.2Na/c2*1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;;/h2*14,16H,3-13H2,1-2H3,(H,17,18);;/q;;2*+1/p-2
InChIKeyGBFLMIXYUORLAD-UHFFFAOYSA-L
MW558.80 g/mol
LogP-0.72
Rot. Bonds26

About disodium bis(2-(dodecylamino)propanoate)

disodium bis(2-(dodecylamino)propanoate) (PubChem CID 141188240) has the molecular formula C30H60N2Na2O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is disodium bis(2-(dodecylamino)propanoate).

Molecular Properties

Compound Namedisodium bis(2-(dodecylamino)propanoate)
PubChem CID141188240
Molecular FormulaC30H60N2Na2O4
Molecular Weight558.80 g/mol
Exact Mass558.43
IUPAC Namedisodium bis(2-(dodecylamino)propanoate)
SMILESCCCCCCCCCCCCNC(C)C(=O)[O-].CCCCCCCCCCCCNC(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C15H31NO2.2Na/c2*1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;;/h2*14,16H,3-13H2,1-2H3,(H,17,18);;/q;;2*+1/p-2
InChIKeyGBFLMIXYUORLAD-UHFFFAOYSA-L
XLogP-0.72
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.80
LogP ≤ 5-0.72
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

2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
ethyl 2-(heptylamino)propanoate
CID 61498650
CID 162321120
CID 162321120
ethyl 2-(hexylamino)propanoate
CID 13388952
sodium (2S)-2-(undecylamino)pentanoate
CID 102270355
2-(pentylamino)propanoic acid
CID 43467235
methyl 2-(octylamino)propanoate
CID 60780709
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
sodium;hydride;methane;2-(pentylamino)propanoic acid
CID 174916781
methyl 2-(tetradecylamino)propanoate
CID 174995791
disodium;2-(dodecylamino)butanedioate
CID 101484002

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-(dodecylamino)propanoate)?
The IUPAC name of disodium bis(2-(dodecylamino)propanoate) (CID 141188240) is disodium bis(2-(dodecylamino)propanoate).
What is the SMILES notation for disodium bis(2-(dodecylamino)propanoate)?
The canonical SMILES for disodium bis(2-(dodecylamino)propanoate) is CCCCCCCCCCCCNC(C)C(=O)[O-].CCCCCCCCCCCCNC(C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(2-(dodecylamino)propanoate)?
The InChIKey is GBFLMIXYUORLAD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H31NO2.2Na/c2*1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18;;/h2*14,16H,3-13H2,1-2H3,(H,17,18);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-(dodecylamino)propanoate)?
disodium bis(2-(dodecylamino)propanoate) has a molecular weight of 558.80 g/mol, XLogP of -0.72, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-(dodecylamino)propanoate) is sourced from PubChem (CID 141188240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).