2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate

C24H42N5O8-3 — CID 102397063

IUPAC2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate
SMILESCCCCC/N=C(\[O-])CN(CCN(CCN(CC(=O)O)C/C([O-])=N/CCCCC)CC(=O)[O-])CC(=O)O
InChIInChI=1S/C24H45N5O8/c1-3-5-7-9-25-20(30)15-28(18-23(34)35)13-11-27(17-22(32)33)12-14-29(19-24(36)37)16-21(31)26-10-8-6-4-2/h3-19H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,36,37)/p-3
InChIKeyIXMBBBDJPHSMAB-UHFFFAOYSA-K
MW528.63 g/mol
LogP-2.29
Rot. Bonds24

About 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate

2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate (PubChem CID 102397063) has the molecular formula C24H42N5O8-3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate
PubChem CID102397063
Molecular FormulaC24H42N5O8-3
Molecular Weight528.63 g/mol
Exact Mass528.30
IUPAC Name2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate
SMILESCCCCC/N=C(\[O-])CN(CCN(CCN(CC(=O)O)C/C([O-])=N/CCCCC)CC(=O)[O-])CC(=O)O
InChIInChI=1S/C24H45N5O8/c1-3-5-7-9-25-20(30)15-28(18-23(34)35)13-11-27(17-22(32)33)12-14-29(19-24(36)37)16-21(31)26-10-8-6-4-2/h3-19H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,36,37)/p-3
InChIKeyIXMBBBDJPHSMAB-UHFFFAOYSA-K
XLogP-2.29
TPSA195.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173013675
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(2+)
CID 138400041
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;copper(1+)
CID 21118124

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate (CID 102397063) is 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate is CCCCC/N=C(\[O-])CN(CCN(CCN(CC(=O)O)C/C([O-])=N/CCCCC)CC(=O)[O-])CC(=O)O.
What is the InChIKey of 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate?
The InChIKey is IXMBBBDJPHSMAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H45N5O8/c1-3-5-7-9-25-20(30)15-28(18-23(34)35)13-11-27(17-22(32)33)12-14-29(19-24(36)37)16-21(31)26-10-8-6-4-2/h3-19H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,36,37)/p-3.
What are the key properties of 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate?
2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate has a molecular weight of 528.63 g/mol, XLogP of -2.29, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 102397063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).