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

C18H30N4O10 — CID 11763480

IUPAC2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H30N4O10/c23-14(24)9-13(18(31)32)22-7-5-20(11-16(27)28)3-1-19(10-15(25)26)2-4-21(6-8-22)12-17(29)30/h13H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyUPHOQCCJOSRGHP-UHFFFAOYSA-N
MW462.46 g/mol
LogP-2.61
Rot. Bonds10

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

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid (PubChem CID 11763480) has the molecular formula C18H30N4O10 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
PubChem CID11763480
Molecular FormulaC18H30N4O10
Molecular Weight462.46 g/mol
Exact Mass462.20
IUPAC Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H30N4O10/c23-14(24)9-13(18(31)32)22-7-5-20(11-16(27)28)3-1-19(10-15(25)26)2-4-21(6-8-22)12-17(29)30/h13H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyUPHOQCCJOSRGHP-UHFFFAOYSA-N
XLogP-2.61
TPSA199.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 5-2.61
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)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid (CID 11763480) is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid is O=C(O)CC(C(=O)O)N1CCN(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-tetrazacyclododec-1-yl]butanedioic acid?
The InChIKey is UPHOQCCJOSRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O10/c23-14(24)9-13(18(31)32)22-7-5-20(11-16(27)28)3-1-19(10-15(25)26)2-4-21(6-8-22)12-17(29)30/h13H,1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid has a molecular weight of 462.46 g/mol, XLogP of -2.61, 10 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)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid is sourced from PubChem (CID 11763480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).