dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate

C70H126Lu4N16Na4O42-4 — CID 139042663

IUPACdioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate
SMILESC#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O.O.O.O.O.O.O.O.O.O.O=C([O-])[O-].O=C([O-])[O-].[Lu+3].[Lu+3].[Lu].[Lu].[Na+].[Na+].[Na+].[Na+].[OH3+].[OH3+]
InChIInChI=1S/4C17H28N4O6.2CH2O3.4Lu.4Na.12H2O/c4*1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25;2*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h4*1H,3-14H2,(H,22,23)(H,24,25)(H,26,27);2*(H2,2,3,4);;;;;;;;;12*1H2/q;;;;;;;;2*+3;4*+1;;;;;;;;;;;;/p-14
InChIKeyGHUXRSIPPFCFSD-UHFFFAOYSA-A
MW2655.68 g/mol
LogP-50.61
Rot. Bonds28

About dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate

dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate (PubChem CID 139042663) has the molecular formula C70H126Lu4N16Na4O42-4 and a molecular weight of 2655.68 g/mol. Its IUPAC name is dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate.

Molecular Properties

Compound Namedioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate
PubChem CID139042663
Molecular FormulaC70H126Lu4N16Na4O42-4
Molecular Weight2655.68 g/mol
Exact Mass2654.55
IUPAC Namedioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate
SMILESC#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O.O.O.O.O.O.O.O.O.O.O=C([O-])[O-].O=C([O-])[O-].[Lu+3].[Lu+3].[Lu].[Lu].[Na+].[Na+].[Na+].[Na+].[OH3+].[OH3+]
InChIInChI=1S/4C17H28N4O6.2CH2O3.4Lu.4Na.12H2O/c4*1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25;2*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h4*1H,3-14H2,(H,22,23)(H,24,25)(H,26,27);2*(H2,2,3,4);;;;;;;;;12*1H2/q;;;;;;;;2*+3;4*+1;;;;;;;;;;;;/p-14
InChIKeyGHUXRSIPPFCFSD-UHFFFAOYSA-A
XLogP-50.61
TPSA1040.78 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds28
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002655.68
LogP ≤ 5-50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate with MolForge

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Related Compounds

sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
2-(4-hydroxypiperidin-1-yl)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 111544194
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane
CID 161153569

Frequently Asked Questions

What is the IUPAC name of dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate?
The IUPAC name of dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate (CID 139042663) is dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate.
What is the SMILES notation for dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate?
The canonical SMILES for dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate is C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.C#CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O.O.O.O.O.O.O.O.O.O.O=C([O-])[O-].O=C([O-])[O-].[Lu+3].[Lu+3].[Lu].[Lu].[Na+].[Na+].[Na+].[Na+].[OH3+].[OH3+].
What is the InChIKey of dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate?
The InChIKey is GHUXRSIPPFCFSD-UHFFFAOYSA-A. The full InChI is InChI=1S/4C17H28N4O6.2CH2O3.4Lu.4Na.12H2O/c4*1-2-3-18-4-6-19(12-15(22)23)8-10-21(14-17(26)27)11-9-20(7-5-18)13-16(24)25;2*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h4*1H,3-14H2,(H,22,23)(H,24,25)(H,26,27);2*(H2,2,3,4);;;;;;;;;12*1H2/q;;;;;;;;2*+3;4*+1;;;;;;;;;;;;/p-14.
What are the key properties of dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate?
dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate has a molecular weight of 2655.68 g/mol, XLogP of -50.61, 28 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for dioxidanium;tetrasodium;tetrakis(2-[4,7-bis(carboxylatomethyl)-10-prop-2-ynyl-1,4,7,10-tetrazacyclododec-1-yl]acetate);lutetium;bis(lutetium(3+));dicarbonate;decahydrate is sourced from PubChem (CID 139042663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).