[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C36H38N4O9P+ — CID 71160947

IUPAC[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(CN)C(=O)CCc4ccc(OP(=O)(O)O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C36H37N4O9P/c1-39(2)23-9-14-27-32(18-23)48-33-19-24(40(3)4)10-15-28(33)34(27)26-13-8-22(17-29(26)36(43)44)35(42)38-30(20-37)31(41)16-7-21-5-11-25(12-6-21)49-50(45,46)47/h5-6,8-15,17-19,30H,7,16,20,37H2,1-4H3,(H3-,38,42,43,44,45,46,47)/p+1
InChIKeyGMPMAVVRTMDHAQ-UHFFFAOYSA-O
MW701.69 g/mol
LogP3.73
Rot. Bonds12

About [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 71160947) has the molecular formula C36H38N4O9P+ and a molecular weight of 701.69 g/mol. Its IUPAC name is [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID71160947
Molecular FormulaC36H38N4O9P+
Molecular Weight701.69 g/mol
Exact Mass701.24
IUPAC Name[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(CN)C(=O)CCc4ccc(OP(=O)(O)O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C36H37N4O9P/c1-39(2)23-9-14-27-32(18-23)48-33-19-24(40(3)4)10-15-28(33)34(27)26-13-8-22(17-29(26)36(43)44)35(42)38-30(20-37)31(41)16-7-21-5-11-25(12-6-21)49-50(45,46)47/h5-6,8-15,17-19,30H,7,16,20,37H2,1-4H3,(H3-,38,42,43,44,45,46,47)/p+1
InChIKeyGMPMAVVRTMDHAQ-UHFFFAOYSA-O
XLogP3.73
TPSA195.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.69
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
CID 59010904
[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 170901624
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[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-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[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-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 71160947) is [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NC(CN)C(=O)CCc4ccc(OP(=O)(O)O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is GMPMAVVRTMDHAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H37N4O9P/c1-39(2)23-9-14-27-32(18-23)48-33-19-24(40(3)4)10-15-28(33)34(27)26-13-8-22(17-29(26)36(43)44)35(42)38-30(20-37)31(41)16-7-21-5-11-25(12-6-21)49-50(45,46)47/h5-6,8-15,17-19,30H,7,16,20,37H2,1-4H3,(H3-,38,42,43,44,45,46,47)/p+1.
What are the key properties of [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 701.69 g/mol, XLogP of 3.73, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 71160947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).