2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate

C36H32N4O3 — CID 135476618

IUPAC2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate
SMILESCN(C)c1ccc(Nc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(C)C)cc5)cc4[o+]c3c2)cc1
InChIInChI=1S/C36H32N4O3/c1-39(2)27-15-9-23(10-16-27)37-25-13-19-31-33(21-25)43-34-22-26(38-24-11-17-28(18-12-24)40(3)4)14-20-32(34)35(31)29-7-5-6-8-30(29)36(41)42/h5-22,37-38H,1-4H3
InChIKeyCQQOKQARGRZPCU-UHFFFAOYSA-N
MW568.68 g/mol
LogP7.52
Rot. Bonds8

About 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate

2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate (PubChem CID 135476618) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate.

Molecular Properties

Compound Name2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate
PubChem CID135476618
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate
SMILESCN(C)c1ccc(Nc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(C)C)cc5)cc4[o+]c3c2)cc1
InChIInChI=1S/C36H32N4O3/c1-39(2)27-15-9-23(10-16-27)37-25-13-19-31-33(21-25)43-34-22-26(38-24-11-17-28(18-12-24)40(3)4)14-20-32(34)35(31)29-7-5-6-8-30(29)36(41)42/h5-22,37-38H,1-4H3
InChIKeyCQQOKQARGRZPCU-UHFFFAOYSA-N
XLogP7.52
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
CID 135611673
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
CID 132532187
CID 175727431
CID 175727431
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
4-N,4-N-dimethyl-1-N-naphthalen-2-ylbenzene-1,4-diamine
CID 82536280
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
CID 82536536
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
CID 67068177
7-chloro-4-[4-(dimethylamino)anilino]-8-methylquinoline-3-carboxylate
CID 2241668
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
3-[4-(dimethylamino)anilino]benzamide;formic acid
CID 166598868

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate?
The IUPAC name of 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate (CID 135476618) is 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate.
What is the SMILES notation for 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate?
The canonical SMILES for 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate is CN(C)c1ccc(Nc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(C)C)cc5)cc4[o+]c3c2)cc1.
What is the InChIKey of 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate?
The InChIKey is CQQOKQARGRZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-39(2)27-15-9-23(10-16-27)37-25-13-19-31-33(21-25)43-34-22-26(38-24-11-17-28(18-12-24)40(3)4)14-20-32(34)35(31)29-7-5-6-8-30(29)36(41)42/h5-22,37-38H,1-4H3.
What are the key properties of 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate?
2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate has a molecular weight of 568.68 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate is sourced from PubChem (CID 135476618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).