dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane

C50H50K2N6O5 — CID 157133141

IUPACdipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane
SMILESCC.O=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.[CH3-].[CH3-].[K+].[K+]
InChIInChI=1S/C46H38N6O5.C2H6.2CH3.2K/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32;1-2;;;;/h1-24,53H,25-30H2,(H,55,56);1-2H3;2*1H3;;/q;;2*-1;2*+1
InChIKeyCGDSMAFIPFHFBM-UHFFFAOYSA-N
MW893.18 g/mol
LogP3.89
Rot. Bonds14

About dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane

dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane (PubChem CID 157133141) has the molecular formula C50H50K2N6O5 and a molecular weight of 893.18 g/mol. Its IUPAC name is dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane.

Molecular Properties

Compound Namedipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane
PubChem CID157133141
Molecular FormulaC50H50K2N6O5
Molecular Weight893.18 g/mol
Exact Mass892.31
IUPAC Namedipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane
SMILESCC.O=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.[CH3-].[CH3-].[K+].[K+]
InChIInChI=1S/C46H38N6O5.C2H6.2CH3.2K/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32;1-2;;;;/h1-24,53H,25-30H2,(H,55,56);1-2H3;2*1H3;;/q;;2*-1;2*+1
InChIKeyCGDSMAFIPFHFBM-UHFFFAOYSA-N
XLogP3.89
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500893.18
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane?
The IUPAC name of dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane (CID 157133141) is dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane.
What is the SMILES notation for dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane?
The canonical SMILES for dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane is CC.O=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.[CH3-].[CH3-].[K+].[K+].
What is the InChIKey of dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane?
The InChIKey is CGDSMAFIPFHFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O5.C2H6.2CH3.2K/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32;1-2;;;;/h1-24,53H,25-30H2,(H,55,56);1-2H3;2*1H3;;/q;;2*-1;2*+1.
What are the key properties of dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane?
dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane has a molecular weight of 893.18 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane is sourced from PubChem (CID 157133141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).