(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)

C16H27N7O6Tc+ — CID 138756755

IUPAC(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)
SMILESC/C(=N\[O-])C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/[O-].O=[99Tc+3]
InChIInChI=1S/C16H29N7O5.O.Tc/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27;;/h7-8,13,18,21,24-25H,9-10H2,1-6H3;;/q;;+3/p-2/b19-11+,20-12+;;/i;;1+1
InChIKeyYCWYKEIFNMLCQH-KQKUEPDFSA-L
MW512.34 g/mol
LogP1.62
Rot. Bonds11

About (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)

(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+) (PubChem CID 138756755) has the molecular formula C16H27N7O6Tc+ and a molecular weight of 512.34 g/mol. Its IUPAC name is (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+).

Molecular Properties

Compound Name(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)
PubChem CID138756755
Molecular FormulaC16H27N7O6Tc+
Molecular Weight512.34 g/mol
Exact Mass512.11
IUPAC Name(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)
SMILESC/C(=N\[O-])C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/[O-].O=[99Tc+3]
InChIInChI=1S/C16H29N7O5.O.Tc/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27;;/h7-8,13,18,21,24-25H,9-10H2,1-6H3;;/q;;+3/p-2/b19-11+,20-12+;;/i;;1+1
InChIKeyYCWYKEIFNMLCQH-KQKUEPDFSA-L
XLogP1.62
TPSA182.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)?
The IUPAC name of (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+) (CID 138756755) is (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+).
What is the SMILES notation for (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)?
The canonical SMILES for (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+) is C/C(=N\[O-])C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/[O-].O=[99Tc+3].
What is the InChIKey of (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)?
The InChIKey is YCWYKEIFNMLCQH-KQKUEPDFSA-L. The full InChI is InChI=1S/C16H29N7O5.O.Tc/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27;;/h7-8,13,18,21,24-25H,9-10H2,1-6H3;;/q;;+3/p-2/b19-11+,20-12+;;/i;;1+1.
What are the key properties of (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+)?
(3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+) has a molecular weight of 512.34 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-N-[2-[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-oxidoiminobutan-2-amine;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 138756755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).