perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate

C24H23ClN2O6 — CID 88611917

IUPACperchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccccc1C(=O)O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H23ClN2O6/c1-26(2)15-9-11-19-21(13-15)32-22-14-16(27(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(28)33-25(29,30)31/h5-15H,1-4H3
InChIKeyFTUIKNCWVXYGJA-UHFFFAOYSA-N
MW470.91 g/mol
LogP0.38
Rot. Bonds5

About perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate

perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate (PubChem CID 88611917) has the molecular formula C24H23ClN2O6 and a molecular weight of 470.91 g/mol. Its IUPAC name is perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Nameperchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
PubChem CID88611917
Molecular FormulaC24H23ClN2O6
Molecular Weight470.91 g/mol
Exact Mass470.12
IUPAC Nameperchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccccc1C(=O)O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H23ClN2O6/c1-26(2)15-9-11-19-21(13-15)32-22-14-16(27(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(28)33-25(29,30)31/h5-15H,1-4H3
InChIKeyFTUIKNCWVXYGJA-UHFFFAOYSA-N
XLogP0.38
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate?
The IUPAC name of perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate (CID 88611917) is perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate.
What is the SMILES notation for perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate?
The canonical SMILES for perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate is CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccccc1C(=O)O[Cl+3]([O-])([O-])[O-].
What is the InChIKey of perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate?
The InChIKey is FTUIKNCWVXYGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6/c1-26(2)15-9-11-19-21(13-15)32-22-14-16(27(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(28)33-25(29,30)31/h5-15H,1-4H3.
What are the key properties of perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate?
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate has a molecular weight of 470.91 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate is sourced from PubChem (CID 88611917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).