2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid

C25H44N6O10 — CID 160607796

About 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 160607796) has the molecular formula C25H44N6O10 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 160607796
• Molecular Formula: C25H44N6O10
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.31
• IUPAC Name: 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C13H23N3O5.C12H21N3O5/c1-11(17)8-14-2-4-15(9-12(18)19)6-7-16(5-3-14)10-13(20)21;16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h2-10H2,1H3,(H,18,19)(H,20,21);8H,1-7,9-10H2,(H,17,18)(H,19,20)
• InChIKey: RFCMOEQEJBUOKG-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 202.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid (CID 160607796) is 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid is CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is RFCMOEQEJBUOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5.C12H21N3O5/c1-11(17)8-14-2-4-15(9-12(18)19)6-7-16(5-3-14)10-13(20)21;16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h2-10H2,1H3,(H,18,19)(H,20,21);8H,1-7,9-10H2,(H,17,18)(H,19,20).

What are the key properties of 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 588.66 g/mol, XLogP of -3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 160607796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).