6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C35H31N7O8 — CID 155132993

IUPAC6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C35H31N7O8/c43-32(44)28-12-2-8-24(37-28)18-41(19-25-9-3-13-29(38-25)33(45)46)16-22-6-1-7-23(36-22)17-42(20-26-10-4-14-30(39-26)34(47)48)21-27-11-5-15-31(40-27)35(49)50/h1-15H,16-21H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyIUYBNAGGAGWMIN-UHFFFAOYSA-N
MW677.67 g/mol
LogP3.86
Rot. Bonds16

About 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155132993) has the molecular formula C35H31N7O8 and a molecular weight of 677.67 g/mol. Its IUPAC name is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID155132993
Molecular FormulaC35H31N7O8
Molecular Weight677.67 g/mol
Exact Mass677.22
IUPAC Name6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C35H31N7O8/c43-32(44)28-12-2-8-24(37-28)18-41(19-25-9-3-13-29(38-25)33(45)46)16-22-6-1-7-23(36-22)17-42(20-26-10-4-14-30(39-26)34(47)48)21-27-11-5-15-31(40-27)35(49)50/h1-15H,16-21H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyIUYBNAGGAGWMIN-UHFFFAOYSA-N
XLogP3.86
TPSA220.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 155132993) is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)n2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is IUYBNAGGAGWMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O8/c43-32(44)28-12-2-8-24(37-28)18-41(19-25-9-3-13-29(38-25)33(45)46)16-22-6-1-7-23(36-22)17-42(20-26-10-4-14-30(39-26)34(47)48)21-27-11-5-15-31(40-27)35(49)50/h1-15H,16-21H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 677.67 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155132993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).