[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C58H63N6O9+ — CID 166486031

IUPAC[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOOC(=O)c1cc(C(=O)NCCCCCN2CCN(Cc3ccc4c(c3)CN(C(=O)c3c(O)cc(O)cc3OCc3ccccc3)C4)CC2)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C58H62N6O9/c1-60(2)43-17-20-47-51(30-43)72-52-31-44(61(3)4)18-21-48(52)54(47)46-19-16-40(29-49(46)58(69)73-70-5)56(67)59-22-10-7-11-23-62-24-26-63(27-25-62)34-39-14-15-41-35-64(36-42(41)28-39)57(68)55-50(66)32-45(65)33-53(55)71-37-38-12-8-6-9-13-38/h6,8-9,12-21,28-33H,7,10-11,22-27,34-37H2,1-5H3,(H2-,59,65,66,67,68)/p+1
InChIKeyLSTVGIKXEUXELC-UHFFFAOYSA-O
MW988.18 g/mol
LogP7.88
Rot. Bonds17

About [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 166486031) has the molecular formula C58H63N6O9+ and a molecular weight of 988.18 g/mol. Its IUPAC name is [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID166486031
Molecular FormulaC58H63N6O9+
Molecular Weight988.18 g/mol
Exact Mass987.47
IUPAC Name[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOOC(=O)c1cc(C(=O)NCCCCCN2CCN(Cc3ccc4c(c3)CN(C(=O)c3c(O)cc(O)cc3OCc3ccccc3)C4)CC2)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C58H62N6O9/c1-60(2)43-17-20-47-51(30-43)72-52-31-44(61(3)4)18-21-48(52)54(47)46-19-16-40(29-49(46)58(69)73-70-5)56(67)59-22-10-7-11-23-62-24-26-63(27-25-62)34-39-14-15-41-35-64(36-42(41)28-39)57(68)55-50(66)32-45(65)33-53(55)71-37-38-12-8-6-9-13-38/h6,8-9,12-21,28-33H,7,10-11,22-27,34-37H2,1-5H3,(H2-,59,65,66,67,68)/p+1
InChIKeyLSTVGIKXEUXELC-UHFFFAOYSA-O
XLogP7.88
TPSA160.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.18
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-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-[[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-[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
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
[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
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329

Frequently Asked Questions

What is the IUPAC name of [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 166486031) is [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COOC(=O)c1cc(C(=O)NCCCCCN2CCN(Cc3ccc4c(c3)CN(C(=O)c3c(O)cc(O)cc3OCc3ccccc3)C4)CC2)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.
What is the InChIKey of [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is LSTVGIKXEUXELC-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H62N6O9/c1-60(2)43-17-20-47-51(30-43)72-52-31-44(61(3)4)18-21-48(52)54(47)46-19-16-40(29-49(46)58(69)73-70-5)56(67)59-22-10-7-11-23-62-24-26-63(27-25-62)34-39-14-15-41-35-64(36-42(41)28-39)57(68)55-50(66)32-45(65)33-53(55)71-37-38-12-8-6-9-13-38/h6,8-9,12-21,28-33H,7,10-11,22-27,34-37H2,1-5H3,(H2-,59,65,66,67,68)/p+1.
What are the key properties of [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 988.18 g/mol, XLogP of 7.88, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[5-[4-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]-2-methylperoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 166486031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).