[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium

C28H45N6O8Tc- — CID 59895604

IUPAC[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium
SMILESO=C(O)CNC(CO)(CO)CO.[NH-]Nc1ccc(C(=O)NCCCCCCCCCCC(=O)O)cn1.[Tc].c1ccncc1
InChIInChI=1S/C17H27N4O3.C6H13NO5.C5H5N.Tc/c18-21-15-11-10-14(13-20-15)17(24)19-12-8-6-4-2-1-3-5-7-9-16(22)23;8-2-6(3-9,4-10)7-1-5(11)12;1-2-4-6-5-3-1;/h10-11,13,18H,1-9,12H2,(H,22,23)(H2,19,20,21,24);7-10H,1-4H2,(H,11,12);1-5H;/q-1;;;
InChIKeyQIUBFYAGJPTCAM-UHFFFAOYSA-N
MW691.70 g/mol
LogP2.24
Rot. Bonds19

About [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium

[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium (PubChem CID 59895604) has the molecular formula C28H45N6O8Tc- and a molecular weight of 691.70 g/mol. Its IUPAC name is [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium.

Molecular Properties

Compound Name[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium
PubChem CID59895604
Molecular FormulaC28H45N6O8Tc-
Molecular Weight691.70 g/mol
Exact Mass690.24
IUPAC Name[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium
SMILESO=C(O)CNC(CO)(CO)CO.[NH-]Nc1ccc(C(=O)NCCCCCCCCCCC(=O)O)cn1.[Tc].c1ccncc1
InChIInChI=1S/C17H27N4O3.C6H13NO5.C5H5N.Tc/c18-21-15-11-10-14(13-20-15)17(24)19-12-8-6-4-2-1-3-5-7-9-16(22)23;8-2-6(3-9,4-10)7-1-5(11)12;1-2-4-6-5-3-1;/h10-11,13,18H,1-9,12H2,(H,22,23)(H2,19,20,21,24);7-10H,1-4H2,(H,11,12);1-5H;/q-1;;;
InChIKeyQIUBFYAGJPTCAM-UHFFFAOYSA-N
XLogP2.24
TPSA238.03 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 52.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium?
The IUPAC name of [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium (CID 59895604) is [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium.
What is the SMILES notation for [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium?
The canonical SMILES for [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium is O=C(O)CNC(CO)(CO)CO.[NH-]Nc1ccc(C(=O)NCCCCCCCCCCC(=O)O)cn1.[Tc].c1ccncc1.
What is the InChIKey of [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium?
The InChIKey is QIUBFYAGJPTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N4O3.C6H13NO5.C5H5N.Tc/c18-21-15-11-10-14(13-20-15)17(24)19-12-8-6-4-2-1-3-5-7-9-16(22)23;8-2-6(3-9,4-10)7-1-5(11)12;1-2-4-6-5-3-1;/h10-11,13,18H,1-9,12H2,(H,22,23)(H2,19,20,21,24);7-10H,1-4H2,(H,11,12);1-5H;/q-1;;;.
What are the key properties of [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium?
[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium has a molecular weight of 691.70 g/mol, XLogP of 2.24, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium is sourced from PubChem (CID 59895604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).