[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide

C37H44N3O7+ — CID 161205152

IUPAC[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)N[C@@H]1C(=O)O[C@@H]1C.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H22N2O3.C13H21NO4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-9(15)7-5-3-4-6-8-11(16)14-12-10(2)18-13(12)17/h5-14H,1-4H3;10,12H,3-8H2,1-2H3,(H,14,16)/p+1/t;10-,12+/m.1/s1
InChIKeyOMVLYYYRSHJGRJ-UMQMGBFWSA-O
MW642.77 g/mol
LogP5.35
Rot. Bonds11

About [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide

[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide (PubChem CID 161205152) has the molecular formula C37H44N3O7+ and a molecular weight of 642.77 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
PubChem CID161205152
Molecular FormulaC37H44N3O7+
Molecular Weight642.77 g/mol
Exact Mass642.32
IUPAC Name[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)N[C@@H]1C(=O)O[C@@H]1C.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H22N2O3.C13H21NO4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-9(15)7-5-3-4-6-8-11(16)14-12-10(2)18-13(12)17/h5-14H,1-4H3;10,12H,3-8H2,1-2H3,(H,14,16)/p+1/t;10-,12+/m.1/s1
InChIKeyOMVLYYYRSHJGRJ-UMQMGBFWSA-O
XLogP5.35
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', '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-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2S)-4-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-3-oxo-1-phenylbutan-2-yl]-8-oxononanamide
CID 157154531
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
CID 175727431
CID 175727431
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
CID 160944180
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172945155

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide?
The IUPAC name of [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide (CID 161205152) is [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide is CC(=O)CCCCCCC(=O)N[C@@H]1C(=O)O[C@@H]1C.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide?
The InChIKey is OMVLYYYRSHJGRJ-UMQMGBFWSA-O. The full InChI is InChI=1S/C24H22N2O3.C13H21NO4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-9(15)7-5-3-4-6-8-11(16)14-12-10(2)18-13(12)17/h5-14H,1-4H3;10,12H,3-8H2,1-2H3,(H,14,16)/p+1/t;10-,12+/m.1/s1.
What are the key properties of [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide?
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide has a molecular weight of 642.77 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide is sourced from PubChem (CID 161205152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).