[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate

C84H102FN11O12PS2+ — CID 159530358

IUPAC[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CCCCCC(NS(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)C(=O)NC(CCCCNC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5ccccc5C4(C)C)C(C)(C)c4ccccc43)C(=O)CCCC(=O)C(F)c3ccccc3OP(=O)(O)O)cc2)cc1
InChIInChI=1S/C84H101FN11O12PS2/c1-83(2)69-29-18-20-33-73(69)95(9)78(83)38-14-10-15-39-79-84(3,4)70-30-19-21-34-74(70)96(79)58-25-11-16-40-80(99)86-57-24-23-31-71(75(97)35-27-36-76(98)81(85)68-28-17-22-37-77(68)108-109(101,102)103)87-82(100)72(92-111(106,107)67-55-47-63(48-56-67)91-89-61-43-51-65(52-44-61)94(7)8)32-13-12-26-59-110(104,105)66-53-45-62(46-54-66)90-88-60-41-49-64(50-42-60)93(5)6/h10,14-15,17-22,28-30,33-34,37-39,41-56,71-72,81,92H,11-13,16,23-27,31-32,35-36,40,57-59H2,1-9H3,(H3-,86,87,99,100,101,102,103)/p+1/b90-88+,91-89+
InChIKeyZYKBBUUCMKFKNR-XZCZGYPASA-O
MW1571.91 g/mol
LogP16.65
Rot. Bonds41

About [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate

[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate (PubChem CID 159530358) has the molecular formula C84H102FN11O12PS2+ and a molecular weight of 1571.91 g/mol. Its IUPAC name is [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate
PubChem CID159530358
Molecular FormulaC84H102FN11O12PS2+
Molecular Weight1571.91 g/mol
Exact Mass1570.69
IUPAC Name[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CCCCCC(NS(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)C(=O)NC(CCCCNC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5ccccc5C4(C)C)C(C)(C)c4ccccc43)C(=O)CCCC(=O)C(F)c3ccccc3OP(=O)(O)O)cc2)cc1
InChIInChI=1S/C84H101FN11O12PS2/c1-83(2)69-29-18-20-33-73(69)95(9)78(83)38-14-10-15-39-79-84(3,4)70-30-19-21-34-74(70)96(79)58-25-11-16-40-80(99)86-57-24-23-31-71(75(97)35-27-36-76(98)81(85)68-28-17-22-37-77(68)108-109(101,102)103)87-82(100)72(92-111(106,107)67-55-47-63(48-56-67)91-89-61-43-51-65(52-44-61)94(7)8)32-13-12-26-59-110(104,105)66-53-45-62(46-54-66)90-88-60-41-49-64(50-42-60)93(5)6/h10,14-15,17-22,28-30,33-34,37-39,41-56,71-72,81,92H,11-13,16,23-27,31-32,35-36,40,57-59H2,1-9H3,(H3-,86,87,99,100,101,102,103)/p+1/b90-88+,91-89+
InChIKeyZYKBBUUCMKFKNR-XZCZGYPASA-O
XLogP16.65
TPSA301.58 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.91
LogP ≤ 516.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 178184395
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
CID 174076524
6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride
CID 167994917
N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
CID 135563607
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]hexanamide
CID 140897362
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide
CID 159889762
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
CID 88529396
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 71581548
3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 176787345
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 91401688
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433

Frequently Asked Questions

What is the IUPAC name of [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate (CID 159530358) is [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)CCCCCC(NS(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)C(=O)NC(CCCCNC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5ccccc5C4(C)C)C(C)(C)c4ccccc43)C(=O)CCCC(=O)C(F)c3ccccc3OP(=O)(O)O)cc2)cc1.
What is the InChIKey of [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate?
The InChIKey is ZYKBBUUCMKFKNR-XZCZGYPASA-O. The full InChI is InChI=1S/C84H101FN11O12PS2/c1-83(2)69-29-18-20-33-73(69)95(9)78(83)38-14-10-15-39-79-84(3,4)70-30-19-21-34-74(70)96(79)58-25-11-16-40-80(99)86-57-24-23-31-71(75(97)35-27-36-76(98)81(85)68-28-17-22-37-77(68)108-109(101,102)103)87-82(100)72(92-111(106,107)67-55-47-63(48-56-67)91-89-61-43-51-65(52-44-61)94(7)8)32-13-12-26-59-110(104,105)66-53-45-62(46-54-66)90-88-60-41-49-64(50-42-60)93(5)6/h10,14-15,17-22,28-30,33-34,37-39,41-56,71-72,81,92H,11-13,16,23-27,31-32,35-36,40,57-59H2,1-9H3,(H3-,86,87,99,100,101,102,103)/p+1/b90-88+,91-89+.
What are the key properties of [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate?
[2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate has a molecular weight of 1571.91 g/mol, XLogP of 16.65, 41 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[[7-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]heptanoyl]amino]-11-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]-1-fluoro-2,6-dioxoundecyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 159530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).