[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

C47H63N6O9S+ — CID 59523143

IUPAC[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
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCCC(C)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C47H62N6O9S/c1-6-50(7-2)34-21-23-38-41(30-34)62-42-31-35(51(8-3)9-4)22-24-39(42)45(38)36-17-10-11-18-37(36)47(58)53-28-26-52(27-29-53)44(56)20-13-12-19-43(55)49-40(32-63(59,60)61)46(57)48-25-15-14-16-33(5)54/h10-11,17-18,21-24,30-31,40H,6-9,12-16,19-20,25-29,32H2,1-5H3,(H2-,48,49,55,57,59,60,61)/p+1/t40-/m0/s1
InChIKeyZYHPAAOABFPBGB-FAIXQHPJSA-O
MW888.12 g/mol
LogP4.96
Rot. Bonds21

About [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

[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 (PubChem CID 59523143) has the molecular formula C47H63N6O9S+ and a molecular weight of 888.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59523143
Molecular FormulaC47H63N6O9S+
Molecular Weight888.12 g/mol
Exact Mass887.44
IUPAC Name[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
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCCC(C)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C47H62N6O9S/c1-6-50(7-2)34-21-23-38-41(30-34)62-42-31-35(51(8-3)9-4)22-24-39(42)45(38)36-17-10-11-18-37(36)47(58)53-28-26-52(27-29-53)44(56)20-13-12-19-43(55)49-40(32-63(59,60)61)46(57)48-25-15-14-16-33(5)54/h10-11,17-18,21-24,30-31,40H,6-9,12-16,19-20,25-29,32H2,1-5H3,(H2-,48,49,55,57,59,60,61)/p+1/t40-/m0/s1
InChIKeyZYHPAAOABFPBGB-FAIXQHPJSA-O
XLogP4.96
TPSA189.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500888.12
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[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-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[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
3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
CID 59523363
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
CID 157178336
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCCC(C)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [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?
The InChIKey is ZYHPAAOABFPBGB-FAIXQHPJSA-O. The full InChI is InChI=1S/C47H62N6O9S/c1-6-50(7-2)34-21-23-38-41(30-34)62-42-31-35(51(8-3)9-4)22-24-39(42)45(38)36-17-10-11-18-37(36)47(58)53-28-26-52(27-29-53)44(56)20-13-12-19-43(55)49-40(32-63(59,60)61)46(57)48-25-15-14-16-33(5)54/h10-11,17-18,21-24,30-31,40H,6-9,12-16,19-20,25-29,32H2,1-5H3,(H2-,48,49,55,57,59,60,61)/p+1/t40-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 888.12 g/mol, XLogP of 4.96, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59523143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).