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

C22H32BN5O13 — CID 87082574

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OB(O)O
InChIInChI=1S/C12H13N3O2.C10H16N2O8.BH3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-4H
InChIKeyGOEKGOLMBWJWRR-UHFFFAOYSA-N
MW585.33 g/mol
LogP-4.94
Rot. Bonds14

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87082574) has the molecular formula C22H32BN5O13 and a molecular weight of 585.33 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87082574
Molecular FormulaC22H32BN5O13
Molecular Weight585.33 g/mol
Exact Mass585.21
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OB(O)O
InChIInChI=1S/C12H13N3O2.C10H16N2O8.BH3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-4H
InChIKeyGOEKGOLMBWJWRR-UHFFFAOYSA-N
XLogP-4.94
TPSA259.54 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.33
LogP ≤ 5-4.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87082574) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OB(O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GOEKGOLMBWJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C10H16N2O8.BH3O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-4H.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 585.33 g/mol, XLogP of -4.94, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87082574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).