2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid

C28H32N2O3 — CID 59411965

IUPAC2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-19H,5-8H2,1-4H3,(H,31,32)
InChIKeyNGKLMUAXNCHXCP-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.59
Rot. Bonds8

About 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid

2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid (PubChem CID 59411965) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
PubChem CID59411965
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-19H,5-8H2,1-4H3,(H,31,32)
InChIKeyNGKLMUAXNCHXCP-UHFFFAOYSA-N
XLogP5.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
CID 122227080
methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
CID 122363379
9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
CID 90224470
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
CID 58445900
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
CID 89429416
2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 91343902
2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
CID 126598703
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
CID 132532187
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid (CID 59411965) is 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid is CCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)O.
What is the InChIKey of 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid?
The InChIKey is NGKLMUAXNCHXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-19H,5-8H2,1-4H3,(H,31,32).
What are the key properties of 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid?
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid has a molecular weight of 444.58 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 59411965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).