disodium bis(2-[dodecyl(propyl)amino]acetate)

C34H68N2Na2O4 — CID 173116471

IUPACdisodium bis(2-[dodecyl(propyl)amino]acetate)
SMILESCCCCCCCCCCCCN(CCC)CC(=O)[O-].CCCCCCCCCCCCN(CCC)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C17H35NO2.2Na/c2*1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)16-17(19)20;;/h2*3-16H2,1-2H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyKUVDWLOMCFOCNP-UHFFFAOYSA-L
MW614.91 g/mol
LogP0.75
Rot. Bonds30

About disodium bis(2-[dodecyl(propyl)amino]acetate)

disodium bis(2-[dodecyl(propyl)amino]acetate) (PubChem CID 173116471) has the molecular formula C34H68N2Na2O4 and a molecular weight of 614.91 g/mol. Its IUPAC name is disodium bis(2-[dodecyl(propyl)amino]acetate).

Molecular Properties

Compound Namedisodium bis(2-[dodecyl(propyl)amino]acetate)
PubChem CID173116471
Molecular FormulaC34H68N2Na2O4
Molecular Weight614.91 g/mol
Exact Mass614.50
IUPAC Namedisodium bis(2-[dodecyl(propyl)amino]acetate)
SMILESCCCCCCCCCCCCN(CCC)CC(=O)[O-].CCCCCCCCCCCCN(CCC)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C17H35NO2.2Na/c2*1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)16-17(19)20;;/h2*3-16H2,1-2H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyKUVDWLOMCFOCNP-UHFFFAOYSA-L
XLogP0.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.91
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-(dioctadecylamino)acetate
CID 101313636
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
2-[propyl(undecyl)amino]acetic acid
CID 146831092
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
sodium 2-[bis[(E)-dodec-8-enyl]amino]acetate
CID 101275710
sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
CID 91864467

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-[dodecyl(propyl)amino]acetate)?
The IUPAC name of disodium bis(2-[dodecyl(propyl)amino]acetate) (CID 173116471) is disodium bis(2-[dodecyl(propyl)amino]acetate).
What is the SMILES notation for disodium bis(2-[dodecyl(propyl)amino]acetate)?
The canonical SMILES for disodium bis(2-[dodecyl(propyl)amino]acetate) is CCCCCCCCCCCCN(CCC)CC(=O)[O-].CCCCCCCCCCCCN(CCC)CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(2-[dodecyl(propyl)amino]acetate)?
The InChIKey is KUVDWLOMCFOCNP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H35NO2.2Na/c2*1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)16-17(19)20;;/h2*3-16H2,1-2H3,(H,19,20);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-[dodecyl(propyl)amino]acetate)?
disodium bis(2-[dodecyl(propyl)amino]acetate) has a molecular weight of 614.91 g/mol, XLogP of 0.75, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-[dodecyl(propyl)amino]acetate) is sourced from PubChem (CID 173116471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).