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

C17H30N4O8 — CID 10180281

IUPAC2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-14(23)10-18-2-1-3-19(11-15(24)25)5-7-21(13-17(28)29)9-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyWTHDJYYROCOPPR-UHFFFAOYSA-N
MW418.45 g/mol
LogP-2.06
Rot. Bonds8

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

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (PubChem CID 10180281) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
PubChem CID10180281
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-14(23)10-18-2-1-3-19(11-15(24)25)5-7-21(13-17(28)29)9-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyWTHDJYYROCOPPR-UHFFFAOYSA-N
XLogP-2.06
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (CID 10180281) is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The InChIKey is WTHDJYYROCOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c22-14(23)10-18-2-1-3-19(11-15(24)25)5-7-21(13-17(28)29)9-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of -2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is sourced from PubChem (CID 10180281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).