2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid

C13H22N4O6 — CID 177001576

IUPAC2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
SMILESO=CCN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1
InChIInChI=1S/C13H22N4O6/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19/h5-6H,1-4,7-11H2,(H,20,21)(H,22,23)
InChIKeyQYDICCQBRUEDTE-UHFFFAOYSA-N
MW330.34 g/mol
LogP-2.35
Rot. Bonds8

About 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid

2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid (PubChem CID 177001576) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
PubChem CID177001576
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
SMILESO=CCN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1
InChIInChI=1S/C13H22N4O6/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19/h5-6H,1-4,7-11H2,(H,20,21)(H,22,23)
InChIKeyQYDICCQBRUEDTE-UHFFFAOYSA-N
XLogP-2.35
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1,5,7-tris(2-oxoethyl)-1,3,5,7-tetrazonan-3-yl]acetic acid
CID 166876851
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol
CID 177001575
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
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
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170576623
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid (CID 177001576) is 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid is O=CCN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1.
What is the InChIKey of 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid?
The InChIKey is QYDICCQBRUEDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O6/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19/h5-6H,1-4,7-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid?
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of -2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid is sourced from PubChem (CID 177001576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).