[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C49H55N6O8+ — CID 171100326

IUPAC[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCOc4ccccc4CC4CC5(C4)CN(C(=O)N4CC6(COC(=O)N6)C4)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C49H54N6O8/c1-52(2)34-13-16-37-41(22-34)63-42-23-35(53(3)4)14-17-38(42)43(37)36-15-12-33(21-39(36)45(57)58)44(56)50-18-8-5-9-19-61-40-11-7-6-10-32(40)20-31-24-48(25-31)26-54(27-48)47(60)55-28-49(29-55)30-62-46(59)51-49/h6-7,10-17,21-23,31H,5,8-9,18-20,24-30H2,1-4H3,(H2-,50,51,56,57,58,59)/p+1
InChIKeySXUOZCJIOCFWIR-UHFFFAOYSA-O
MW856.01 g/mol
LogP6.15
Rot. Bonds13

About [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 171100326) has the molecular formula C49H55N6O8+ and a molecular weight of 856.01 g/mol. Its IUPAC name is [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID171100326
Molecular FormulaC49H55N6O8+
Molecular Weight856.01 g/mol
Exact Mass855.41
IUPAC Name[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCOc4ccccc4CC4CC5(C4)CN(C(=O)N4CC6(COC(=O)N6)C4)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C49H54N6O8/c1-52(2)34-13-16-37-41(22-34)63-42-23-35(53(3)4)14-17-38(42)43(37)36-15-12-33(21-39(36)45(57)58)44(56)50-18-8-5-9-19-61-40-11-7-6-10-32(40)20-31-24-48(25-31)26-54(27-48)47(60)55-28-49(29-55)30-62-46(59)51-49/h6-7,10-17,21-23,31H,5,8-9,18-20,24-30H2,1-4H3,(H2-,50,51,56,57,58,59)/p+1
InChIKeySXUOZCJIOCFWIR-UHFFFAOYSA-O
XLogP6.15
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[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-[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-[[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
[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
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-[3-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]-2-sulfanylidenepropyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]pentylcarbamoyl]benzoate
CID 58114968

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 171100326) is [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCOc4ccccc4CC4CC5(C4)CN(C(=O)N4CC6(COC(=O)N6)C4)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is SXUOZCJIOCFWIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H54N6O8/c1-52(2)34-13-16-37-41(22-34)63-42-23-35(53(3)4)14-17-38(42)43(37)36-15-12-33(21-39(36)45(57)58)44(56)50-18-8-5-9-19-61-40-11-7-6-10-32(40)20-31-24-48(25-31)26-54(27-48)47(60)55-28-49(29-55)30-62-46(59)51-49/h6-7,10-17,21-23,31H,5,8-9,18-20,24-30H2,1-4H3,(H2-,50,51,56,57,58,59)/p+1.
What are the key properties of [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 856.01 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[5-[2-[[2-(6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carbonyl)-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 171100326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).