[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

C47H54N3O8+ — CID 157154531

IUPAC[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
SMILESCC(=O)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H22N2O3.C23H31NO5/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;1-16(25)10-6-3-4-9-13-22(27)24-20(14-18-11-7-5-8-12-18)21(26)15-19-17(2)29-23(19)28/h5-14H,1-4H3;5,7-8,11-12,17,19-20H,3-4,6,9-10,13-15H2,1-2H3,(H,24,27)/p+1/t;17-,19+,20+/m.1/s1
InChIKeyNODNOEGBUOSOIZ-SRSJKVSNSA-O
MW788.96 g/mol
LogP7.16
Rot. Bonds16

About [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

[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 (PubChem CID 157154531) has the molecular formula C47H54N3O8+ and a molecular weight of 788.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157154531
Molecular FormulaC47H54N3O8+
Molecular Weight788.96 g/mol
Exact Mass788.39
IUPAC Name[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
SMILESCC(=O)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H22N2O3.C23H31NO5/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;1-16(25)10-6-3-4-9-13-22(27)24-20(14-18-11-7-5-8-12-18)21(26)15-19-17(2)29-23(19)28/h5-14H,1-4H3;5,7-8,11-12,17,19-20H,3-4,6,9-10,13-15H2,1-2H3,(H,24,27)/p+1/t;17-,19+,20+/m.1/s1
InChIKeyNODNOEGBUOSOIZ-SRSJKVSNSA-O
XLogP7.16
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
CID 161205152
[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
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102587701
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 118722311
[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 71160947
[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
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[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-[(2S)-4-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-3-oxo-1-phenylbutan-2-yl]-8-oxononanamide?
The InChIKey is NODNOEGBUOSOIZ-SRSJKVSNSA-O. The full InChI is InChI=1S/C24H22N2O3.C23H31NO5/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;1-16(25)10-6-3-4-9-13-22(27)24-20(14-18-11-7-5-8-12-18)21(26)15-19-17(2)29-23(19)28/h5-14H,1-4H3;5,7-8,11-12,17,19-20H,3-4,6,9-10,13-15H2,1-2H3,(H,24,27)/p+1/t;17-,19+,20+/m.1/s1.
What are the key properties of [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?
[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 has a molecular weight of 788.96 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157154531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).