6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C23H31N5O7S — CID 171715926

IUPAC6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCN(CCCS(=O)(=O)O)CCN(Cc3cccc(C(=O)O)n3)CC2)n1
InChIInChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKeyYYZIWWSBAADROW-UHFFFAOYSA-N
MW521.60 g/mol
LogP0.77
Rot. Bonds10

About 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 171715926) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID171715926
Molecular FormulaC23H31N5O7S
Molecular Weight521.60 g/mol
Exact Mass521.19
IUPAC Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCN(CCCS(=O)(=O)O)CCN(Cc3cccc(C(=O)O)n3)CC2)n1
InChIInChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKeyYYZIWWSBAADROW-UHFFFAOYSA-N
XLogP0.77
TPSA164.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 171715926) is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCN(CCCS(=O)(=O)O)CCN(Cc3cccc(C(=O)O)n3)CC2)n1.
What is the InChIKey of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is YYZIWWSBAADROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35).
What are the key properties of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 521.60 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171715926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).