[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid

C146H241N4O9+ — CID 90934943

IUPAC[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=N\C)cc-3oc2c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C90H154N2O5.C56H86N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63-75-95-77-65-73-91-81-69-71-85-87(79-81)97-88-80-82(70-72-86(88)89(85)83-67-61-62-68-84(83)90(93)94)92-74-66-78-96-76-64-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-43-61-44-35-42-58-48-39-41-52-54(46-48)62-53-45-47(57-2)38-40-51(53)55(52)49-36-32-33-37-50(49)56(59)60/h61-62,67-72,79-80,91H,3-60,63-66,73-78H2,1-2H3,(H,93,94);32-33,36-41,45-46,58H,3-31,34-35,42-44H2,1-2H3,(H,59,60)/p+1/b92-82+;57-47+
InChIKeyBZOZCPVDKNWLOB-LXIUVKAWSA-O
MW2196.55 g/mol
LogP44.53
Rot. Bonds111

About [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid

[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid (PubChem CID 90934943) has the molecular formula C146H241N4O9+ and a molecular weight of 2196.55 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
PubChem CID90934943
Molecular FormulaC146H241N4O9+
Molecular Weight2196.55 g/mol
Exact Mass2194.85
IUPAC Name[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=N\C)cc-3oc2c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc-3oc2c1
InChIInChI=1S/C90H154N2O5.C56H86N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63-75-95-77-65-73-91-81-69-71-85-87(79-81)97-88-80-82(70-72-86(88)89(85)83-67-61-62-68-84(83)90(93)94)92-74-66-78-96-76-64-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-43-61-44-35-42-58-48-39-41-52-54(46-48)62-53-45-47(57-2)38-40-51(53)55(52)49-36-32-33-37-50(49)56(59)60/h61-62,67-72,79-80,91H,3-60,63-66,73-78H2,1-2H3,(H,93,94);32-33,36-41,45-46,58H,3-31,34-35,42-44H2,1-2H3,(H,59,60)/p+1/b92-82+;57-47+
InChIKeyBZOZCPVDKNWLOB-LXIUVKAWSA-O
XLogP44.53
TPSA178.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds111
Heavy Atoms159
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002196.55
LogP ≤ 544.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
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
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
CID 153443735
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
CID 71723069
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The IUPAC name of [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid (CID 90934943) is [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=N\C)cc-3oc2c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CCCOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The InChIKey is BZOZCPVDKNWLOB-LXIUVKAWSA-O. The full InChI is InChI=1S/C90H154N2O5.C56H86N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63-75-95-77-65-73-91-81-69-71-85-87(79-81)97-88-80-82(70-72-86(88)89(85)83-67-61-62-68-84(83)90(93)94)92-74-66-78-96-76-64-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-43-61-44-35-42-58-48-39-41-52-54(46-48)62-53-45-47(57-2)38-40-51(53)55(52)49-36-32-33-37-50(49)56(59)60/h61-62,67-72,79-80,91H,3-60,63-66,73-78H2,1-2H3,(H,93,94);32-33,36-41,45-46,58H,3-31,34-35,42-44H2,1-2H3,(H,59,60)/p+1/b92-82+;57-47+.
What are the key properties of [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid has a molecular weight of 2196.55 g/mol, XLogP of 44.53, 111 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 90934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).