2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid

C42H38N2O6+2 — CID 132532187

IUPAC2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc4[o+]c5cc(N(CC)CC)ccc5c(-c5ccccc5C(=O)O)c4cc3[o+]c2c1
InChIInChI=1S/C42H36N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-24H,5-8H2,1-4H3/p+2
InChIKeyJAFWJHGEALAROE-UHFFFAOYSA-P
MW666.77 g/mol
LogP10.47
Rot. Bonds10

About 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid

2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid (PubChem CID 132532187) has the molecular formula C42H38N2O6+2 and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid.

Molecular Properties

Compound Name2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
PubChem CID132532187
Molecular FormulaC42H38N2O6+2
Molecular Weight666.77 g/mol
Exact Mass666.27
IUPAC Name2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc4[o+]c5cc(N(CC)CC)ccc5c(-c5ccccc5C(=O)O)c4cc3[o+]c2c1
InChIInChI=1S/C42H36N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-24H,5-8H2,1-4H3/p+2
InChIKeyJAFWJHGEALAROE-UHFFFAOYSA-P
XLogP10.47
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
2-[[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid
CID 91224589
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
[7-(2-carboxyphenyl)-10-(diethylamino)-2-ethyl-6-oxochromeno[4,3-b]chromen-3-ylidene]-ethyl-methylazanium
CID 123403488
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate
CID 135476618
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-[4-(diethylamino)-2-(dimethylcarbamoyl)benzenecarbothioyl]benzoic acid
CID 22763612
2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid
CID 59211117

Frequently Asked Questions

What is the IUPAC name of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid?
The IUPAC name of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid (CID 132532187) is 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid.
What is the SMILES notation for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid?
The canonical SMILES for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc4[o+]c5cc(N(CC)CC)ccc5c(-c5ccccc5C(=O)O)c4cc3[o+]c2c1.
What is the InChIKey of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid?
The InChIKey is JAFWJHGEALAROE-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H36N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-24H,5-8H2,1-4H3/p+2.
What are the key properties of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid?
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid has a molecular weight of 666.77 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid is sourced from PubChem (CID 132532187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).