6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid

C57H84N16O6 — CID 159122374

IUPAC6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCNCCNCCCNCC2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)n1.O=C(O)c1cccc(CN2CCNCCNCCNCC2)n1
InChIInChI=1S/C25H30N6O2.C17H29N5O2.C15H25N5O2/c32-25(33)24-9-5-8-23(28-24)20-31-16-14-29(18-21-6-1-3-10-26-21)12-13-30(15-17-31)19-22-7-2-4-11-27-22;23-17(24)16-5-1-4-15(21-16)14-22-12-3-8-19-10-9-18-6-2-7-20-11-13-22;21-15(22)14-3-1-2-13(19-14)12-20-10-8-17-6-4-16-5-7-18-9-11-20/h1-11H,12-20H2,(H,32,33);1,4-5,18-20H,2-3,6-14H2,(H,23,24);1-3,16-18H,4-12H2,(H,21,22)
InChIKeyKFVXJQVJAARBJF-UHFFFAOYSA-N
MW1089.40 g/mol
LogP1.90
Rot. Bonds13

About 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid

6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid (PubChem CID 159122374) has the molecular formula C57H84N16O6 and a molecular weight of 1089.40 g/mol. Its IUPAC name is 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid
PubChem CID159122374
Molecular FormulaC57H84N16O6
Molecular Weight1089.40 g/mol
Exact Mass1088.68
IUPAC Name6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCNCCNCCCNCC2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)n1.O=C(O)c1cccc(CN2CCNCCNCCNCC2)n1
InChIInChI=1S/C25H30N6O2.C17H29N5O2.C15H25N5O2/c32-25(33)24-9-5-8-23(28-24)20-31-16-14-29(18-21-6-1-3-10-26-21)12-13-30(15-17-31)19-22-7-2-4-11-27-22;23-17(24)16-5-1-4-15(21-16)14-22-12-3-8-19-10-9-18-6-2-7-20-11-13-22;21-15(22)14-3-1-2-13(19-14)12-20-10-8-17-6-4-16-5-7-18-9-11-20/h1-11H,12-20H2,(H,32,33);1,4-5,18-20H,2-3,6-14H2,(H,23,24);1-3,16-18H,4-12H2,(H,21,22)
InChIKeyKFVXJQVJAARBJF-UHFFFAOYSA-N
XLogP1.90
TPSA264.73 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.40
LogP ≤ 51.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229
6-(6-Pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylic acid
CID 90938789
Vanadium picolinate
CID 129717522
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
6-(6-Carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(2+)
CID 56684304
Calcium-dipicolinat-sesquihydrat
CID 129655071
Chromium chromium picolinate
CID 129712025
Chromium picolinate chromium (IV)
CID 129712041
Calcium chromium picolinate iron
CID 129734825
Copper tetrapyridinate
CID 129759812
Molybdenum;tetrakis(pyridine-2-carboxylic acid)
CID 129777856
Chromium picolinate lead
CID 129858701

Frequently Asked Questions

What is the IUPAC name of 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid (CID 159122374) is 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCCNCCNCCCNCC2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)n1.O=C(O)c1cccc(CN2CCNCCNCCNCC2)n1.
What is the InChIKey of 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid?
The InChIKey is KFVXJQVJAARBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.C17H29N5O2.C15H25N5O2/c32-25(33)24-9-5-8-23(28-24)20-31-16-14-29(18-21-6-1-3-10-26-21)12-13-30(15-17-31)19-22-7-2-4-11-27-22;23-17(24)16-5-1-4-15(21-16)14-22-12-3-8-19-10-9-18-6-2-7-20-11-13-22;21-15(22)14-3-1-2-13(19-14)12-20-10-8-17-6-4-16-5-7-18-9-11-20/h1-11H,12-20H2,(H,32,33);1,4-5,18-20H,2-3,6-14H2,(H,23,24);1-3,16-18H,4-12H2,(H,21,22).
What are the key properties of 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid?
6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid has a molecular weight of 1089.40 g/mol, XLogP of 1.90, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylic acid;6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159122374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).