6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid

C16H18N4O4 — CID 58567052

IUPAC6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C16H18N4O4/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24)
InChIKeyCCZACPBJJXGQBC-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.75
Rot. Bonds9

About 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid

6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 58567052) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
PubChem CID58567052
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C16H18N4O4/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24)
InChIKeyCCZACPBJJXGQBC-UHFFFAOYSA-N
XLogP0.75
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid (CID 58567052) is 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is CCZACPBJJXGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24).
What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid?
6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58567052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).