[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane

C57H91N2O3+ — CID 158489804

IUPAC[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
SMILESC.CCCCCCCCCCCCCCCCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C56H86N2O3.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-47-39-41-51-53(45-47)61-54-46-48(40-42-52(54)55(51)49-37-33-34-38-50(49)56(59)60)58-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,37-42,45-46,57H,3-32,35-36,43-44H2,1-2H3,(H,59,60);1H4/p+1/b58-48+;
InChIKeyHIOBYGMGLNXRBK-MQWGVXPASA-O
MW852.37 g/mol
LogP16.46
Rot. Bonds37

About [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane

[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane (PubChem CID 158489804) has the molecular formula C57H91N2O3+ and a molecular weight of 852.37 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
PubChem CID158489804
Molecular FormulaC57H91N2O3+
Molecular Weight852.37 g/mol
Exact Mass851.70
IUPAC Name[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
SMILESC.CCCCCCCCCCCCCCCCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C56H86N2O3.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-47-39-41-51-53(45-47)61-54-46-48(40-42-52(54)55(51)49-37-33-34-38-50(49)56(59)60)58-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,37-42,45-46,57H,3-32,35-36,43-44H2,1-2H3,(H,59,60);1H4/p+1/b58-48+;
InChIKeyHIOBYGMGLNXRBK-MQWGVXPASA-O
XLogP16.46
TPSA76.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.37
LogP ≤ 516.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
CID 153443735
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
CID 71723353
[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
CID 149406399
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane?
The IUPAC name of [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane (CID 158489804) is [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane is C.CCCCCCCCCCCCCCCCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCCCCCCCCCCCCCCCC)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane?
The InChIKey is HIOBYGMGLNXRBK-MQWGVXPASA-O. The full InChI is InChI=1S/C56H86N2O3.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-47-39-41-51-53(45-47)61-54-46-48(40-42-52(54)55(51)49-37-33-34-38-50(49)56(59)60)58-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,37-42,45-46,57H,3-32,35-36,43-44H2,1-2H3,(H,59,60);1H4/p+1/b58-48+;.
What are the key properties of [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane?
[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane has a molecular weight of 852.37 g/mol, XLogP of 16.46, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane is sourced from PubChem (CID 158489804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).