[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C33H33N3O8P+ — CID 11456376

IUPAC[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCc4ccc(OP(=O)(O)O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C33H32N3O8P/c1-35(2)22-8-13-26-29(18-22)43-30-19-23(36(3)4)9-14-27(30)31(26)28-17-21(7-12-25(28)33(38)39)32(37)34-16-15-20-5-10-24(11-6-20)44-45(40,41)42/h5-14,17-19H,15-16H2,1-4H3,(H3-,34,37,38,39,40,41,42)/p+1
InChIKeyWCIRBOOTVQOCJD-UHFFFAOYSA-O
MW630.61 g/mol
LogP4.44
Rot. Bonds9

About [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 11456376) has the molecular formula C33H33N3O8P+ and a molecular weight of 630.61 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID11456376
Molecular FormulaC33H33N3O8P+
Molecular Weight630.61 g/mol
Exact Mass630.20
IUPAC Name[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCc4ccc(OP(=O)(O)O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C33H32N3O8P/c1-35(2)22-8-13-26-29(18-22)43-30-19-23(36(3)4)9-14-27(30)31(26)28-17-21(7-12-25(28)33(38)39)32(37)34-16-15-20-5-10-24(11-6-20)44-45(40,41)42/h5-14,17-19H,15-16H2,1-4H3,(H3-,34,37,38,39,40,41,42)/p+1
InChIKeyWCIRBOOTVQOCJD-UHFFFAOYSA-O
XLogP4.44
TPSA152.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 71160947
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
CID 59010904
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[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-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
[9-[2-carboxy-4-[[11-[hydroxy(naphthalen-1-yloxy)phosphoryl]oxy-11-oxoundecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11216615
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 11456376) is [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCc4ccc(OP(=O)(O)O)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is WCIRBOOTVQOCJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32N3O8P/c1-35(2)22-8-13-26-29(18-22)43-30-19-23(36(3)4)9-14-27(30)31(26)28-17-21(7-12-25(28)33(38)39)32(37)34-16-15-20-5-10-24(11-6-20)44-45(40,41)42/h5-14,17-19H,15-16H2,1-4H3,(H3-,34,37,38,39,40,41,42)/p+1.
What are the key properties of [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 630.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 11456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).