2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate

C32H35N3O6 — CID 118722312

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1
InChIInChI=1S/C32H35N3O6/c1-34(2)21-11-14-24-27(18-21)41-28-19-22(35(3)4)12-15-25(28)30(24)23-13-10-20(17-26(23)32(38)39)31(37)33-16-8-6-7-9-29(36)40-5/h10-15,17-19H,6-9,16H2,1-5H3,(H-,33,37,38,39)
InChIKeyVUVAGFMPIAFIDJ-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.13
Rot. Bonds10

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate (PubChem CID 118722312) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate
PubChem CID118722312
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1
InChIInChI=1S/C32H35N3O6/c1-34(2)21-11-14-24-27(18-21)41-28-19-22(35(3)4)12-15-25(28)30(24)23-13-10-20(17-26(23)32(38)39)31(37)33-16-8-6-7-9-29(36)40-5/h10-15,17-19H,6-9,16H2,1-5H3,(H-,33,37,38,39)
InChIKeyVUVAGFMPIAFIDJ-UHFFFAOYSA-N
XLogP3.13
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate (CID 118722312) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate is COC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate?
The InChIKey is VUVAGFMPIAFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-34(2)21-11-14-24-27(18-21)41-28-19-22(35(3)4)12-15-25(28)30(24)23-13-10-20(17-26(23)32(38)39)31(37)33-16-8-6-7-9-29(36)40-5/h10-15,17-19H,6-9,16H2,1-5H3,(H-,33,37,38,39).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate has a molecular weight of 557.65 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[(6-methoxy-6-oxohexyl)carbamoyl]benzoate is sourced from PubChem (CID 118722312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).