2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C26H37N5O12 — CID 87655776

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H24N2O10.C12H13N3O2/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);7H,1-6H2
InChIKeyVQYOEQOMCFUIBI-UHFFFAOYSA-N
MW611.61 g/mol
LogP-2.86
Rot. Bonds20

About 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87655776) has the molecular formula C26H37N5O12 and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87655776
Molecular FormulaC26H37N5O12
Molecular Weight611.61 g/mol
Exact Mass611.24
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H24N2O10.C12H13N3O2/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);7H,1-6H2
InChIKeyVQYOEQOMCFUIBI-UHFFFAOYSA-N
XLogP-2.86
TPSA217.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87655776) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VQYOEQOMCFUIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O10.C12H13N3O2/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);7H,1-6H2.
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 611.61 g/mol, XLogP of -2.86, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87655776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).