[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium

C41H55N4O3+ — CID 129024153

IUPAC[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)CC1
InChIInChI=1S/C41H55N4O3/c1-6-11-12-13-14-15-20-39(46)44-25-27-45(28-26-44)41(47)34-19-17-16-18-33(34)40-35-23-21-31(42(7-2)8-3)29-37(35)48-38-30-32(22-24-36(38)40)43(9-4)10-5/h16-19,21-24,29-30H,6-15,20,25-28H2,1-5H3/q+1
InChIKeyLXWHFLCFNKJTFK-UHFFFAOYSA-N
MW651.92 g/mol
LogP7.90
Rot. Bonds14

About [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 129024153) has the molecular formula C41H55N4O3+ and a molecular weight of 651.92 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID129024153
Molecular FormulaC41H55N4O3+
Molecular Weight651.92 g/mol
Exact Mass651.43
IUPAC Name[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)CC1
InChIInChI=1S/C41H55N4O3/c1-6-11-12-13-14-15-20-39(46)44-25-27-45(28-26-44)41(47)34-19-17-16-18-33(34)40-35-23-21-31(42(7-2)8-3)29-37(35)48-38-30-32(22-24-36(38)40)43(9-4)10-5/h16-19,21-24,29-30H,6-15,20,25-28H2,1-5H3/q+1
InChIKeyLXWHFLCFNKJTFK-UHFFFAOYSA-N
XLogP7.90
TPSA60.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 57.90
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-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164680249
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-[4-[6-[[(2R)-1-[[5-[[5-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-6-oxohexanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 59523222
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
CID 59523373
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 54770940
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium (CID 129024153) is [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium is CCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)CC1.
What is the InChIKey of [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is LXWHFLCFNKJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N4O3/c1-6-11-12-13-14-15-20-39(46)44-25-27-45(28-26-44)41(47)34-19-17-16-18-33(34)40-35-23-21-31(42(7-2)8-3)29-37(35)48-38-30-32(22-24-36(38)40)43(9-4)10-5/h16-19,21-24,29-30H,6-15,20,25-28H2,1-5H3/q+1.
What are the key properties of [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 651.92 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 129024153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).