2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)

C14H20InN3O10 — CID 76967078

IUPAC2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[111In+3].[H+].[H+]
InChIInChI=1S/C14H23N3O10.In/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3/i;1-4
InChIKeyBLALCKLYSDDAOC-JWFOFJTQSA-K
MW501.23 g/mol
LogP-9.51
Rot. Bonds16

About 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)

2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+) (PubChem CID 76967078) has the molecular formula C14H20InN3O10 and a molecular weight of 501.23 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+).

Molecular Properties

Compound Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
PubChem CID76967078
Molecular FormulaC14H20InN3O10
Molecular Weight501.23 g/mol
Exact Mass501.02
IUPAC Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[111In+3].[H+].[H+]
InChIInChI=1S/C14H23N3O10.In/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3/i;1-4
InChIKeyBLALCKLYSDDAOC-JWFOFJTQSA-K
XLogP-9.51
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.23
LogP ≤ 5-9.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
CID 170997036
CID 170997036
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)?
The IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+) (CID 76967078) is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+).
What is the SMILES notation for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)?
The canonical SMILES for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+) is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[111In+3].[H+].[H+].
What is the InChIKey of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)?
The InChIKey is BLALCKLYSDDAOC-JWFOFJTQSA-K. The full InChI is InChI=1S/C14H23N3O10.In/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3/i;1-4.
What are the key properties of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)?
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+) has a molecular weight of 501.23 g/mol, XLogP of -9.51, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+) is sourced from PubChem (CID 76967078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).