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

C24H33N5O12 — CID 87082812

IUPACacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H16N2O8.C2H4O2/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;1-2(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4)
InChIKeyNIZBIEQUTKOWNI-UHFFFAOYSA-N
MW583.55 g/mol
LogP-2.80
Rot. Bonds14

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

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87082812) has the molecular formula C24H33N5O12 and a molecular weight of 583.55 g/mol. Its IUPAC name is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87082812
Molecular FormulaC24H33N5O12
Molecular Weight583.55 g/mol
Exact Mass583.21
IUPAC Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H16N2O8.C2H4O2/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;1-2(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4)
InChIKeyNIZBIEQUTKOWNI-UHFFFAOYSA-N
XLogP-2.80
TPSA236.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.55
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87082812) is acetic acid;2-[2-[bis(carboxymethyl)amino]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 acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NIZBIEQUTKOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C10H16N2O8.C2H4O2/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;1-2(3)4/h7H,1-6H2;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 583.55 g/mol, XLogP of -2.80, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87082812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).