2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid

C28H25N3O5 — CID 5289288

IUPAC2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1
InChIInChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
InChIKeyKGFLZYXDJDOIEE-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.81
Rot. Bonds5

About 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid

2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid (PubChem CID 5289288) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
PubChem CID5289288
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1
InChIInChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
InChIKeyKGFLZYXDJDOIEE-UHFFFAOYSA-N
XLogP3.81
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rhodamine B
CID 6694
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
Solvent Red 49
CID 62357
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
3,6-Bis(diethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium chloride
CID 61308
3',6'-Bis(diethylamino)-2-phenylspiro(isoindole-3,9'-xanthene)-1-one
CID 96464
Tetramethylrhodamine isothiocyanate
CID 4123009
Rhodamine B Stearate
CID 61398
C.I. Pigment Violet 1
CID 76045754
3-Benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941535
N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(2-methylphenyl)acetamide
CID 6469780

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The IUPAC name of 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid (CID 5289288) is 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid is CN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1.
What is the InChIKey of 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The InChIKey is KGFLZYXDJDOIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35).
What are the key properties of 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid has a molecular weight of 483.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 5289288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).