3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)

C12H21N2O5S2Tc — CID 165363473

IUPAC3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)
SMILESCCOC(=O)C(C[S-])[N-]CCNC(C[S-])C(=O)OCC.O=[99Tc+3]
InChIInChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;;+3/p-2/i;;1+1
InChIKeyXJZVKNHAUIDRQS-FCHARDOESA-L
MW436.35 g/mol
LogP-0.21
Rot. Bonds11

About 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)

3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+) (PubChem CID 165363473) has the molecular formula C12H21N2O5S2Tc and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+).

Molecular Properties

Compound Name3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)
PubChem CID165363473
Molecular FormulaC12H21N2O5S2Tc
Molecular Weight436.35 g/mol
Exact Mass436.00
IUPAC Name3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)
SMILESCCOC(=O)C(C[S-])[N-]CCNC(C[S-])C(=O)OCC.O=[99Tc+3]
InChIInChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;;+3/p-2/i;;1+1
InChIKeyXJZVKNHAUIDRQS-FCHARDOESA-L
XLogP-0.21
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)?
The IUPAC name of 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+) (CID 165363473) is 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+).
What is the SMILES notation for 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)?
The canonical SMILES for 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+) is CCOC(=O)C(C[S-])[N-]CCNC(C[S-])C(=O)OCC.O=[99Tc+3].
What is the InChIKey of 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)?
The InChIKey is XJZVKNHAUIDRQS-FCHARDOESA-L. The full InChI is InChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;;+3/p-2/i;;1+1.
What are the key properties of 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+)?
3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+) has a molecular weight of 436.35 g/mol, XLogP of -0.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[2-(1-ethoxy-1-oxo-3-sulfidopropan-2-yl)azanidylethylamino]-3-oxopropane-1-thiolate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 165363473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).