trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate

C20H33N2Na3O7 — CID 15775277

IUPACtrisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate
SMILESCCCCCCCCCCCC(=O)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H36N2O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-17(23)22(16-20(28)29)13-12-21(14-18(24)25)15-19(26)27;;;/h2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3
InChIKeyRZSQGUFTZYOOST-UHFFFAOYSA-K
MW482.46 g/mol
LogP-10.70
Rot. Bonds19

About trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate

trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate (PubChem CID 15775277) has the molecular formula C20H33N2Na3O7 and a molecular weight of 482.46 g/mol. Its IUPAC name is trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Nametrisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate
PubChem CID15775277
Molecular FormulaC20H33N2Na3O7
Molecular Weight482.46 g/mol
Exact Mass482.20
IUPAC Nametrisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate
SMILESCCCCCCCCCCCC(=O)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H36N2O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-17(23)22(16-20(28)29)13-12-21(14-18(24)25)15-19(26)27;;;/h2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3
InChIKeyRZSQGUFTZYOOST-UHFFFAOYSA-K
XLogP-10.70
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 5-10.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate?
The IUPAC name of trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate (CID 15775277) is trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate.
What is the SMILES notation for trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate?
The canonical SMILES for trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate is CCCCCCCCCCCC(=O)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate?
The InChIKey is RZSQGUFTZYOOST-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H36N2O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-17(23)22(16-20(28)29)13-12-21(14-18(24)25)15-19(26)27;;;/h2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate?
trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate has a molecular weight of 482.46 g/mol, XLogP of -10.70, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[carboxylatomethyl-[2-[carboxylatomethyl(dodecanoyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 15775277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).