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

C22H20N2O3 — CID 90993350

IUPAC2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
SMILESCNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C22H20N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,21,23-24H,1-2H3,(H,25,26)
InChIKeyBBVNODMYYNVHSA-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.75
Rot. Bonds4

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

2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid (PubChem CID 90993350) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
PubChem CID90993350
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
SMILESCNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C22H20N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,21,23-24H,1-2H3,(H,25,26)
InChIKeyBBVNODMYYNVHSA-UHFFFAOYSA-N
XLogP4.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid
CID 91113113
methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
CID 70946656
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160769096
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid
CID 164851886
2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide
CID 56973697
5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
CID 90296570
2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(methylamino)benzoic acid
CID 56923983
[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
CID 90356959

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid (CID 90993350) is 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid is CNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1ccccc1C(=O)O.
What is the InChIKey of 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid?
The InChIKey is BBVNODMYYNVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,21,23-24H,1-2H3,(H,25,26).
What are the key properties of 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid?
2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 90993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).