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

C12H21CuN3O6+2 — CID 6398176

IUPACcopper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Cu+2]
InChIInChI=1S/C12H21N3O6.Cu/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);/q;+2
InChIKeyFNZVDZAUBJUPLO-UHFFFAOYSA-N
MW366.86 g/mol
LogP-1.84
Rot. Bonds6

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

copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 6398176) has the molecular formula C12H21CuN3O6+2 and a molecular weight of 366.86 g/mol. Its IUPAC name is copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Namecopper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID6398176
Molecular FormulaC12H21CuN3O6+2
Molecular Weight366.86 g/mol
Exact Mass366.07
IUPAC Namecopper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Cu+2]
InChIInChI=1S/C12H21N3O6.Cu/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);/q;+2
InChIKeyFNZVDZAUBJUPLO-UHFFFAOYSA-N
XLogP-1.84
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
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2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279
2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 144815029
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
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azanide;2-[4,7-bis(carboxymethyl)-1,4,7-triaza-10-azanidacyclododec-1-yl]acetic acid;uranium(2+)
CID 142009012
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776

Frequently Asked Questions

What is the IUPAC name of copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 6398176) is copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Cu+2].
What is the InChIKey of copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is FNZVDZAUBJUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6.Cu/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);/q;+2.
What are the key properties of copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 366.86 g/mol, XLogP of -1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 6398176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).