2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C17H30N4O9 — CID 14346281

IUPAC2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CO)CN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O9/c22-12-13-7-20(10-16(27)28)4-3-18(8-14(23)24)1-2-19(9-15(25)26)5-6-21(13)11-17(29)30/h13,22H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDWUXICSBEIXBNB-UHFFFAOYSA-N
MW434.45 g/mol
LogP-3.09
Rot. Bonds9

About 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 14346281) has the molecular formula C17H30N4O9 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID14346281
Molecular FormulaC17H30N4O9
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CO)CN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O9/c22-12-13-7-20(10-16(27)28)4-3-18(8-14(23)24)1-2-19(9-15(25)26)5-6-21(13)11-17(29)30/h13,22H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDWUXICSBEIXBNB-UHFFFAOYSA-N
XLogP-3.09
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 14346281) is 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CO)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is DWUXICSBEIXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O9/c22-12-13-7-20(10-16(27)28)4-3-18(8-14(23)24)1-2-19(9-15(25)26)5-6-21(13)11-17(29)30/h13,22H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 434.45 g/mol, XLogP of -3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 14346281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).