6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C36H33N7O8 — CID 155132991

IUPAC6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1
InChIInChI=1S/C36H33N7O8/c1-22-14-27(20-42(16-23-6-2-10-29(38-23)33(44)45)17-24-7-3-11-30(39-24)34(46)47)37-28(15-22)21-43(18-25-8-4-12-31(40-25)35(48)49)19-26-9-5-13-32(41-26)36(50)51/h2-15H,16-21H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyXZWGVQMJPCYGMC-UHFFFAOYSA-N
MW691.70 g/mol
LogP4.17
Rot. Bonds16

About 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155132991) has the molecular formula C36H33N7O8 and a molecular weight of 691.70 g/mol. Its IUPAC name is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID155132991
Molecular FormulaC36H33N7O8
Molecular Weight691.70 g/mol
Exact Mass691.24
IUPAC Name6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1
InChIInChI=1S/C36H33N7O8/c1-22-14-27(20-42(16-23-6-2-10-29(38-23)33(44)45)17-24-7-3-11-30(39-24)34(46)47)37-28(15-22)21-43(18-25-8-4-12-31(40-25)35(48)49)19-26-9-5-13-32(41-26)36(50)51/h2-15H,16-21H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyXZWGVQMJPCYGMC-UHFFFAOYSA-N
XLogP4.17
TPSA220.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 54.17
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]-4-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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 155132991) is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-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]-4-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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is Cc1cc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1.
What is the InChIKey of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is XZWGVQMJPCYGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O8/c1-22-14-27(20-42(16-23-6-2-10-29(38-23)33(44)45)17-24-7-3-11-30(39-24)34(46)47)37-28(15-22)21-43(18-25-8-4-12-31(40-25)35(48)49)19-26-9-5-13-32(41-26)36(50)51/h2-15H,16-21H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 691.70 g/mol, XLogP of 4.17, 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]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155132991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).