9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide

C25H31BrCl2N2O3 — CID 15940307

IUPAC9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide
SMILESBr.CN(C)CC1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(CN(C)C)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3.BrH/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4;/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3;1H
InChIKeyQOESRCUFUKREEE-UHFFFAOYSA-N
MW558.34 g/mol
LogP5.27
Rot. Bonds5

About 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide

9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide (PubChem CID 15940307) has the molecular formula C25H31BrCl2N2O3 and a molecular weight of 558.34 g/mol. Its IUPAC name is 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide.

Molecular Properties

Compound Name9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide
PubChem CID15940307
Molecular FormulaC25H31BrCl2N2O3
Molecular Weight558.34 g/mol
Exact Mass556.09
IUPAC Name9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide
SMILESBr.CN(C)CC1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(CN(C)C)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3.BrH/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4;/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3;1H
InChIKeyQOESRCUFUKREEE-UHFFFAOYSA-N
XLogP5.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide?
The IUPAC name of 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide (CID 15940307) is 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide.
What is the SMILES notation for 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide?
The canonical SMILES for 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide is Br.CN(C)CC1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(CN(C)C)C1=O)O2.
What is the InChIKey of 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide?
The InChIKey is QOESRCUFUKREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3.BrH/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4;/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3;1H.
What are the key properties of 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide?
9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide has a molecular weight of 558.34 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;hydrobromide is sourced from PubChem (CID 15940307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).