3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid

C33H32N6O2 — CID 66690508

IUPAC3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C33H32N6O2/c40-33(41)28-18-26(20-38(22-29-9-1-5-13-34-29)23-30-10-2-6-14-35-30)17-27(19-28)21-39(24-31-11-3-7-15-36-31)25-32-12-4-8-16-37-32/h1-19H,20-25H2,(H,40,41)
InChIKeyPJSLVCLEGMNPFJ-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.37
Rot. Bonds13

About 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid

3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 66690508) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID66690508
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C33H32N6O2/c40-33(41)28-18-26(20-38(22-29-9-1-5-13-34-29)23-30-10-2-6-14-35-30)17-27(19-28)21-39(24-31-11-3-7-15-36-31)25-32-12-4-8-16-37-32/h1-19H,20-25H2,(H,40,41)
InChIKeyPJSLVCLEGMNPFJ-UHFFFAOYSA-N
XLogP5.37
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid (CID 66690508) is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid is O=C(O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is PJSLVCLEGMNPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c40-33(41)28-18-26(20-38(22-29-9-1-5-13-34-29)23-30-10-2-6-14-35-30)17-27(19-28)21-39(24-31-11-3-7-15-36-31)25-32-12-4-8-16-37-32/h1-19H,20-25H2,(H,40,41).
What are the key properties of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 544.66 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 66690508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).