2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid

C12H23N3O5 — CID 44623582

IUPAC2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O5/c16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h16H,1-10H2,(H,17,18)(H,19,20)
InChIKeyFTNFWONNBSJYFU-UHFFFAOYSA-N
MW289.33 g/mol
LogP-1.93
Rot. Bonds6

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

2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 44623582) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID44623582
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O5/c16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h16H,1-10H2,(H,17,18)(H,19,20)
InChIKeyFTNFWONNBSJYFU-UHFFFAOYSA-N
XLogP-1.93
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 44623582) is 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is FTNFWONNBSJYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h16H,1-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of -1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 44623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).