disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane

C10H16N2Na2O11S2 — CID 159102404

IUPACdisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.2Na.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyKDLJWVPVSRFAGX-UHFFFAOYSA-L
MW450.36 g/mol
LogP-9.07
Rot. Bonds11

About disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 159102404) has the molecular formula C10H16N2Na2O11S2 and a molecular weight of 450.36 g/mol. Its IUPAC name is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namedisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID159102404
Molecular FormulaC10H16N2Na2O11S2
Molecular Weight450.36 g/mol
Exact Mass450.00
IUPAC Namedisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.2Na.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyKDLJWVPVSRFAGX-UHFFFAOYSA-L
XLogP-9.07
TPSA218.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 5-9.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane (CID 159102404) is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])([O-])=S.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is KDLJWVPVSRFAGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.2Na.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane?
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 450.36 g/mol, XLogP of -9.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 159102404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).