[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate

C32H28F3N3O8 — CID 171038163

IUPAC[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCOC(=O)c1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c2ccccn2c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H28N3O6.C2HF3O2/c1-18(34)37-17-38-30(36)24-16-23(25-8-6-7-13-33(25)29(24)35)28-21-11-9-19(31(2)3)14-26(21)39-27-15-20(32(4)5)10-12-22(27)28;3-2(4,5)1(6)7/h6-16H,17H2,1-5H3;(H,6,7)/q+1;/p-1
InChIKeyNMFWYDTXAWHNRE-UHFFFAOYSA-M
MW639.58 g/mol
LogP2.89
Rot. Bonds5

About [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate

[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 171038163) has the molecular formula C32H28F3N3O8 and a molecular weight of 639.58 g/mol. Its IUPAC name is [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID171038163
Molecular FormulaC32H28F3N3O8
Molecular Weight639.58 g/mol
Exact Mass639.18
IUPAC Name[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCOC(=O)c1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c2ccccn2c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H28N3O6.C2HF3O2/c1-18(34)37-17-38-30(36)24-16-23(25-8-6-7-13-33(25)29(24)35)28-21-11-9-19(31(2)3)14-26(21)39-27-15-20(32(4)5)10-12-22(27)28;3-2(4,5)1(6)7/h6-16H,17H2,1-5H3;(H,6,7)/q+1;/p-1
InChIKeyNMFWYDTXAWHNRE-UHFFFAOYSA-M
XLogP2.89
TPSA133.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.58
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 86593713
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 11505665
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
CID 59839451
CID 59839451
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249

Frequently Asked Questions

What is the IUPAC name of [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate (CID 171038163) is [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate is CC(=O)OCOC(=O)c1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c2ccccn2c1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is NMFWYDTXAWHNRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28N3O6.C2HF3O2/c1-18(34)37-17-38-30(36)24-16-23(25-8-6-7-13-33(25)29(24)35)28-21-11-9-19(31(2)3)14-26(21)39-27-15-20(32(4)5)10-12-22(27)28;3-2(4,5)1(6)7/h6-16H,17H2,1-5H3;(H,6,7)/q+1;/p-1.
What are the key properties of [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?
[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 639.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 171038163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).