2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid

C14H28N4O6 — CID 123412300

IUPAC2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)NCCO)CC1
InChIInChI=1S/C14H28N4O6/c19-8-1-15-12(20)9-16-2-4-17(10-13(21)22)6-7-18(5-3-16)11-14(23)24/h12,15,19-20H,1-11H2,(H,21,22)(H,23,24)
InChIKeyYZTKPJCMYBDDKA-UHFFFAOYSA-N
MW348.40 g/mol
LogP-3.02
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 123412300) has the molecular formula C14H28N4O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID123412300
Molecular FormulaC14H28N4O6
Molecular Weight348.40 g/mol
Exact Mass348.20
IUPAC Name2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)NCCO)CC1
InChIInChI=1S/C14H28N4O6/c19-8-1-15-12(20)9-16-2-4-17(10-13(21)22)6-7-18(5-3-16)11-14(23)24/h12,15,19-20H,1-11H2,(H,21,22)(H,23,24)
InChIKeyYZTKPJCMYBDDKA-UHFFFAOYSA-N
XLogP-3.02
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-3.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155129344
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 85360091
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134517440
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 142768231
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 123412300) is 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)NCCO)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is YZTKPJCMYBDDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O6/c19-8-1-15-12(20)9-16-2-4-17(10-13(21)22)6-7-18(5-3-16)11-14(23)24/h12,15,19-20H,1-11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 348.40 g/mol, XLogP of -3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-hydroxy-2-(2-hydroxyethylamino)ethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 123412300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).