2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid

C37H40N6O4 — CID 15829197

IUPAC2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid
SMILESO=C(O)c1c(OCCCN(Cc2ccccn2)Cc2ccccn2)cccc1OCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C37H40N6O4/c44-37(45)36-34(46-24-10-22-42(26-30-12-1-5-18-38-30)27-31-13-2-6-19-39-31)16-9-17-35(36)47-25-11-23-43(28-32-14-3-7-20-40-32)29-33-15-4-8-21-41-33/h1-9,12-21H,10-11,22-29H2,(H,44,45)
InChIKeyHYGCFCSRYPHDTE-UHFFFAOYSA-N
MW632.77 g/mol
LogP5.91
Rot. Bonds19

About 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid

2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid (PubChem CID 15829197) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid
PubChem CID15829197
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Name2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid
SMILESO=C(O)c1c(OCCCN(Cc2ccccn2)Cc2ccccn2)cccc1OCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C37H40N6O4/c44-37(45)36-34(46-24-10-22-42(26-30-12-1-5-18-38-30)27-31-13-2-6-19-39-31)16-9-17-35(36)47-25-11-23-43(28-32-14-3-7-20-40-32)29-33-15-4-8-21-41-33/h1-9,12-21H,10-11,22-29H2,(H,44,45)
InChIKeyHYGCFCSRYPHDTE-UHFFFAOYSA-N
XLogP5.91
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid?
The IUPAC name of 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid (CID 15829197) is 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid?
The canonical SMILES for 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid is O=C(O)c1c(OCCCN(Cc2ccccn2)Cc2ccccn2)cccc1OCCCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid?
The InChIKey is HYGCFCSRYPHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4/c44-37(45)36-34(46-24-10-22-42(26-30-12-1-5-18-38-30)27-31-13-2-6-19-39-31)16-9-17-35(36)47-25-11-23-43(28-32-14-3-7-20-40-32)29-33-15-4-8-21-41-33/h1-9,12-21H,10-11,22-29H2,(H,44,45).
What are the key properties of 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid?
2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid has a molecular weight of 632.77 g/mol, XLogP of 5.91, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-[bis(pyridin-2-ylmethyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 15829197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).