2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid

C20H27N5O2 — CID 19359083

IUPAC2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccccn2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H27N5O2/c26-20(27)17-25-13-11-23(15-18-5-1-3-7-21-18)9-10-24(12-14-25)16-19-6-2-4-8-22-19/h1-8H,9-17H2,(H,26,27)
InChIKeyVBWQBNUTEFUNMK-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.18
Rot. Bonds6

About 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 19359083) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID19359083
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccccn2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H27N5O2/c26-20(27)17-25-13-11-23(15-18-5-1-3-7-21-18)9-10-24(12-14-25)16-19-6-2-4-8-22-19/h1-8H,9-17H2,(H,26,27)
InChIKeyVBWQBNUTEFUNMK-UHFFFAOYSA-N
XLogP1.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 19359083) is 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccccn2)CCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is VBWQBNUTEFUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-20(27)17-25-13-11-23(15-18-5-1-3-7-21-18)9-10-24(12-14-25)16-19-6-2-4-8-22-19/h1-8H,9-17H2,(H,26,27).
What are the key properties of 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 369.47 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 19359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).