2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)

C17H21N4O6Tm — CID 46241613

IUPAC2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc(n2)CN(CC(=O)[O-])CC1.[Tm+3]
InChIInChI=1S/C17H24N4O6.Tm/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27;/h1-3H,4-12H2,(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3
InChIKeyKTAOZZYSPVTTCI-UHFFFAOYSA-K
MW546.31 g/mol
LogP-4.75
Rot. Bonds6

About 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)

2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+) (PubChem CID 46241613) has the molecular formula C17H21N4O6Tm and a molecular weight of 546.31 g/mol. Its IUPAC name is 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+).

Molecular Properties

Compound Name2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
PubChem CID46241613
Molecular FormulaC17H21N4O6Tm
Molecular Weight546.31 g/mol
Exact Mass546.08
IUPAC Name2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc(n2)CN(CC(=O)[O-])CC1.[Tm+3]
InChIInChI=1S/C17H24N4O6.Tm/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27;/h1-3H,4-12H2,(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3
InChIKeyKTAOZZYSPVTTCI-UHFFFAOYSA-K
XLogP-4.75
TPSA143.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.31
LogP ≤ 5-4.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)
CID 140538694
2-[6,12-bis(carboxylatomethyl)-3,15-didodecyl-4,14-dioxo-3,6,9,12,15,21-hexazabicyclo[15.3.1]henicosa-1(21),17,19-trien-9-yl]acetate;gadolinium(3+)
CID 11700826
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 59119738
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
CID 58085166
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)?
The IUPAC name of 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+) (CID 46241613) is 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+).
What is the SMILES notation for 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)?
The canonical SMILES for 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc(n2)CN(CC(=O)[O-])CC1.[Tm+3].
What is the InChIKey of 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)?
The InChIKey is KTAOZZYSPVTTCI-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H24N4O6.Tm/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27;/h1-3H,4-12H2,(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3.
What are the key properties of 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)?
2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+) has a molecular weight of 546.31 g/mol, XLogP of -4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+) is sourced from PubChem (CID 46241613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).