potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid

C24H16KN4O4+ — CID 54611434

IUPACpotassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)O)nc1-4.[K+]
InChIInChI=1S/C24H16N4O4.K/c29-23(30)16-7-5-11-1-3-13-9-15-10-14-4-2-12-6-8-17(24(31)32)26-19(12)21(14)28-22(15)27-20(13)18(11)25-16;/h5-10H,1-4H2,(H,29,30)(H,31,32);/q;+1
InChIKeyBRRLSTNRGXRZEY-UHFFFAOYSA-N
MW463.51 g/mol
LogP0.35
Rot. Bonds2

About potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid

potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid (PubChem CID 54611434) has the molecular formula C24H16KN4O4+ and a molecular weight of 463.51 g/mol. Its IUPAC name is potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid.

Molecular Properties

Compound Namepotassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
PubChem CID54611434
Molecular FormulaC24H16KN4O4+
Molecular Weight463.51 g/mol
Exact Mass463.08
IUPAC Namepotassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
SMILESO=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)O)nc1-4.[K+]
InChIInChI=1S/C24H16N4O4.K/c29-23(30)16-7-5-11-1-3-13-9-15-10-14-4-2-12-6-8-17(24(31)32)26-19(12)21(14)28-22(15)27-20(13)18(11)25-16;/h5-10H,1-4H2,(H,29,30)(H,31,32);/q;+1
InChIKeyBRRLSTNRGXRZEY-UHFFFAOYSA-N
XLogP0.35
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid?
The IUPAC name of potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid (CID 54611434) is potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid.
What is the SMILES notation for potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid?
The canonical SMILES for potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid is O=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)O)nc1-4.[K+].
What is the InChIKey of potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid?
The InChIKey is BRRLSTNRGXRZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4.K/c29-23(30)16-7-5-11-1-3-13-9-15-10-14-4-2-12-6-8-17(24(31)32)26-19(12)21(14)28-22(15)27-20(13)18(11)25-16;/h5-10H,1-4H2,(H,29,30)(H,31,32);/q;+1.
What are the key properties of potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid?
potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid is sourced from PubChem (CID 54611434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).