4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate

C33H41N3O3 — CID 25068810

IUPAC4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H41N3O3/c1-6-35(7-2)24-16-18-28-30(22-24)39-31-23-25(36(8-3)9-4)17-19-29(31)32(28)26-14-10-11-15-27(26)33(38)34(5)20-12-13-21-37/h10-11,14-19,22-23H,6-9,12-13,20-21H2,1-5H3
InChIKeyPUADKKLUVGHDIY-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.08
Rot. Bonds11

About 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate

4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate (PubChem CID 25068810) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate.

Molecular Properties

Compound Name4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
PubChem CID25068810
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H41N3O3/c1-6-35(7-2)24-16-18-28-30(22-24)39-31-23-25(36(8-3)9-4)17-19-29(31)32(28)26-14-10-11-15-27(26)33(38)34(5)20-12-13-21-37/h10-11,14-19,22-23H,6-9,12-13,20-21H2,1-5H3
InChIKeyPUADKKLUVGHDIY-UHFFFAOYSA-N
XLogP5.08
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.08
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

[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174024
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
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
ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(Z)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
CID 164544001
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate?
The IUPAC name of 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate (CID 25068810) is 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate.
What is the SMILES notation for 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate?
The canonical SMILES for 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate?
The InChIKey is PUADKKLUVGHDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-6-35(7-2)24-16-18-28-30(22-24)39-31-23-25(36(8-3)9-4)17-19-29(31)32(28)26-14-10-11-15-27(26)33(38)34(5)20-12-13-21-37/h10-11,14-19,22-23H,6-9,12-13,20-21H2,1-5H3.
What are the key properties of 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate?
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate has a molecular weight of 527.71 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate is sourced from PubChem (CID 25068810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).