2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate

C52H78N2O3 — CID 20760987

IUPAC2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CCCCCCCC)CCCCCCCC)cc-3oc2c1
InChIInChI=1S/C52H78N2O3/c1-5-9-13-17-21-27-37-53(38-28-22-18-14-10-6-2)43-33-35-47-49(41-43)57-50-42-44(34-36-48(50)51(47)45-31-25-26-32-46(45)52(55)56)54(39-29-23-19-15-11-7-3)40-30-24-20-16-12-8-4/h25-26,31-36,41-42H,5-24,27-30,37-40H2,1-4H3
InChIKeyBHIXNZSSKOHBJK-UHFFFAOYSA-N
MW779.21 g/mol
LogP13.59
Rot. Bonds31

About 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate

2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 20760987) has the molecular formula C52H78N2O3 and a molecular weight of 779.21 g/mol. Its IUPAC name is 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
PubChem CID20760987
Molecular FormulaC52H78N2O3
Molecular Weight779.21 g/mol
Exact Mass778.60
IUPAC Name2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CCCCCCCC)CCCCCCCC)cc-3oc2c1
InChIInChI=1S/C52H78N2O3/c1-5-9-13-17-21-27-37-53(38-28-22-18-14-10-6-2)43-33-35-47-49(41-43)57-50-42-44(34-36-48(50)51(47)45-31-25-26-32-46(45)52(55)56)54(39-29-23-19-15-11-7-3)40-30-24-20-16-12-8-4/h25-26,31-36,41-42H,5-24,27-30,37-40H2,1-4H3
InChIKeyBHIXNZSSKOHBJK-UHFFFAOYSA-N
XLogP13.59
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.21
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
CID 175727431
CID 175727431
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
cyclohexylmethyl-[6-[cyclohexylmethyl(hexyl)amino]-9-[2-(2-methylpropoxycarbonyl)phenyl]xanthen-3-ylidene]-hexylazanium
CID 59987910
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
CID 164544002

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate (CID 20760987) is 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate is CCCCCCCCN(CCCCCCCC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CCCCCCCC)CCCCCCCC)cc-3oc2c1.
What is the InChIKey of 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is BHIXNZSSKOHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N2O3/c1-5-9-13-17-21-27-37-53(38-28-22-18-14-10-6-2)43-33-35-47-49(41-43)57-50-42-44(34-36-48(50)51(47)45-31-25-26-32-46(45)52(55)56)54(39-29-23-19-15-11-7-3)40-30-24-20-16-12-8-4/h25-26,31-36,41-42H,5-24,27-30,37-40H2,1-4H3.
What are the key properties of 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate?
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 779.21 g/mol, XLogP of 13.59, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 20760987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).