[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline

C87H97N12O13S2+ — CID 139251937

About [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline

[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline (PubChem CID 139251937) has the molecular formula C87H97N12O13S2+ and a molecular weight of 1582.94 g/mol. Its IUPAC name is [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline.

Molecular Properties

• Compound Name: [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline
• PubChem CID: 139251937
• Molecular Formula: C87H97N12O13S2+
• Molecular Weight: 1582.94 g/mol
• Exact Mass: 1581.67
• IUPAC Name: [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](Cc5ccc(O)cc5)C(O)CN(CC(C)C)S(=O)(=O)c5ccccc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CS(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C77H87N11O11S.C10H9NO2S/c1-7-83(8-2)58-31-35-64-69(45-58)99-70-46-59(84(9-3)10-4)32-36-65(70)74(64)62-23-17-18-24-63(62)77(96)86-41-39-85(40-42-86)73(93)38-37-71(91)78-48-72(92)80-66(43-53-25-29-56(30-26-53)75(94)55-19-13-11-14-20-55)76(95)79-47-57-50-88(82-81-57)67(44-54-27-33-60(89)34-28-54)68(90)51-87(49-52(5)6)100(97,98)61-21-15-12-16-22-61;1-14(12,13)9-6-2-4-8-5-3-7-11-10(8)9/h11-36,45-46,50,52,66-68,90H,7-10,37-44,47-49,51H2,1-6H3,(H3-,78,79,80,89,91,92,95);2-7H,1H3/p+1/t66-,67-,68?;/m0./s1
• InChIKey: RKERLUHURLEUOW-AUBNRTCTSA-O
• XLogP: 9.75
• TPSA: 319.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.94
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline?

The IUPAC name of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline (CID 139251937) is [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline.

What is the SMILES notation for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline?

The canonical SMILES for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)NCC(=O)N[C@@H](Cc4ccc(C(=O)c5ccccc5)cc4)C(=O)NCc4cn([C@@H](Cc5ccc(O)cc5)C(O)CN(CC(C)C)S(=O)(=O)c5ccccc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CS(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline?

The InChIKey is RKERLUHURLEUOW-AUBNRTCTSA-O. The full InChI is InChI=1S/C77H87N11O11S.C10H9NO2S/c1-7-83(8-2)58-31-35-64-69(45-58)99-70-46-59(84(9-3)10-4)32-36-65(70)74(64)62-23-17-18-24-63(62)77(96)86-41-39-85(40-42-86)73(93)38-37-71(91)78-48-72(92)80-66(43-53-25-29-56(30-26-53)75(94)55-19-13-11-14-20-55)76(95)79-47-57-50-88(82-81-57)67(44-54-27-33-60(89)34-28-54)68(90)51-87(49-52(5)6)100(97,98)61-21-15-12-16-22-61;1-14(12,13)9-6-2-4-8-5-3-7-11-10(8)9/h11-36,45-46,50,52,66-68,90H,7-10,37-44,47-49,51H2,1-6H3,(H3-,78,79,80,89,91,92,95);2-7H,1H3/p+1/t66-,67-,68?;/m0./s1.

What are the key properties of [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline?

[9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline has a molecular weight of 1582.94 g/mol, XLogP of 9.75, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-[4-[[2-[[(2S)-1-[[1-[(2S)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]triazol-4-yl]methylamino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;8-methylsulfonylquinoline is sourced from PubChem (CID 139251937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).