[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C32H38N5O6+ — CID 11671607

IUPAC[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)[13c]1[13cH][13cH][13c]2c(-c3ccc(C(=O)NCCCCCNC(=O)CON)cc3C(=O)O)[13c]3[13cH][13cH][13c](=[N+](C)C)[13cH][13c]-3o[13c]2[13cH]1
InChIInChI=1S/C32H37N5O6/c1-36(2)21-9-12-24-27(17-21)43-28-18-22(37(3)4)10-13-25(28)30(24)23-11-8-20(16-26(23)32(40)41)31(39)35-15-7-5-6-14-34-29(38)19-42-33/h8-13,16-18H,5-7,14-15,19,33H2,1-4H3,(H2-,34,35,38,39,40,41)/p+1/i9+1,10+1,12+1,13+1,17+1,18+1,21+1,22+1,24+1,25+1,27+1,28+1
InChIKeyHWNZSZBGCRTQBR-NUMUUPHVSA-O
MW600.59 g/mol
LogP2.91
Rot. Bonds12

About [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 11671607) has the molecular formula C32H38N5O6+ and a molecular weight of 600.59 g/mol. Its IUPAC name is [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID11671607
Molecular FormulaC32H38N5O6+
Molecular Weight600.59 g/mol
Exact Mass600.32
IUPAC Name[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)[13c]1[13cH][13cH][13c]2c(-c3ccc(C(=O)NCCCCCNC(=O)CON)cc3C(=O)O)[13c]3[13cH][13cH][13c](=[N+](C)C)[13cH][13c]-3o[13c]2[13cH]1
InChIInChI=1S/C32H37N5O6/c1-36(2)21-9-12-24-27(17-21)43-28-18-22(37(3)4)10-13-25(28)30(24)23-11-8-20(16-26(23)32(40)41)31(39)35-15-7-5-6-14-34-29(38)19-42-33/h8-13,16-18H,5-7,14-15,19,33H2,1-4H3,(H2-,34,35,38,39,40,41)/p+1/i9+1,10+1,12+1,13+1,17+1,18+1,21+1,22+1,24+1,25+1,27+1,28+1
InChIKeyHWNZSZBGCRTQBR-NUMUUPHVSA-O
XLogP2.91
TPSA150.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[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-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
[9-[2-carboxy-4-[[11-[hydroxy(naphthalen-1-yloxy)phosphoryl]oxy-11-oxoundecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11216615
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[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
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
CID 174193234

Frequently Asked Questions

What is the IUPAC name of [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 11671607) is [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)[13c]1[13cH][13cH][13c]2c(-c3ccc(C(=O)NCCCCCNC(=O)CON)cc3C(=O)O)[13c]3[13cH][13cH][13c](=[N+](C)C)[13cH][13c]-3o[13c]2[13cH]1.
What is the InChIKey of [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is HWNZSZBGCRTQBR-NUMUUPHVSA-O. The full InChI is InChI=1S/C32H37N5O6/c1-36(2)21-9-12-24-27(17-21)43-28-18-22(37(3)4)10-13-25(28)30(24)23-11-8-20(16-26(23)32(40)41)31(39)35-15-7-5-6-14-34-29(38)19-42-33/h8-13,16-18H,5-7,14-15,19,33H2,1-4H3,(H2-,34,35,38,39,40,41)/p+1/i9+1,10+1,12+1,13+1,17+1,18+1,21+1,22+1,24+1,25+1,27+1,28+1.
What are the key properties of [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 600.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 11671607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).