4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C65H88BrN3O13PS+ — CID 157096924

IUPAC4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC(C)(CC(C)(Br)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCOCCCC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C65H87BrN3O13PS/c1-62(2,48-65(7,66)61(72)80-45-46-82-83(73,74)81-42-40-69(8,9)10)60(71)79-44-43-78-41-25-29-51(70)28-15-14-22-38-67-54-36-34-49-26-18-20-30-52(49)58(54)63(3,4)56(67)32-16-12-11-13-17-33-57-64(5,6)59-53-31-21-19-27-50(53)35-37-55(59)68(57)39-23-24-47-84(75,76)77/h11-13,16-21,26-27,30-37H,14-15,22-25,28-29,38-48H2,1-10H3/p+1
InChIKeyAFHWAOMKBYUVNI-UHFFFAOYSA-O
MW1262.37 g/mol
LogP12.47
Rot. Bonds34

About 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 157096924) has the molecular formula C65H88BrN3O13PS+ and a molecular weight of 1262.37 g/mol. Its IUPAC name is 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID157096924
Molecular FormulaC65H88BrN3O13PS+
Molecular Weight1262.37 g/mol
Exact Mass1260.50
IUPAC Name4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC(C)(CC(C)(Br)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCOCCCC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C65H87BrN3O13PS/c1-62(2,48-65(7,66)61(72)80-45-46-82-83(73,74)81-42-40-69(8,9)10)60(71)79-44-43-78-41-25-29-51(70)28-15-14-22-38-67-54-36-34-49-26-18-20-30-52(49)58(54)63(3,4)56(67)32-16-12-11-13-17-33-57-64(5,6)59-53-31-21-19-27-50(53)35-37-55(59)68(57)39-23-24-47-84(75,76)77/h11-13,16-21,26-27,30-37H,14-15,22-25,28-29,38-48H2,1-10H3/p+1
InChIKeyAFHWAOMKBYUVNI-UHFFFAOYSA-O
XLogP12.47
TPSA198.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.37
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate with MolForge

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Related Compounds

2-[2-[2-bromo-5-[2-[9-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-4-oxononoxy]ethoxy]-2,4,4-trimethyl-5-oxopentanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 157096925
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
CID 166600377
CID 166600377
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 157096924) is 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC(C)(CC(C)(Br)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCOCCCC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The InChIKey is AFHWAOMKBYUVNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H87BrN3O13PS/c1-62(2,48-65(7,66)61(72)80-45-46-82-83(73,74)81-42-40-69(8,9)10)60(71)79-44-43-78-41-25-29-51(70)28-15-14-22-38-67-54-36-34-49-26-18-20-30-52(49)58(54)63(3,4)56(67)32-16-12-11-13-17-33-57-64(5,6)59-53-31-21-19-27-50(53)35-37-55(59)68(57)39-23-24-47-84(75,76)77/h11-13,16-21,26-27,30-37H,14-15,22-25,28-29,38-48H2,1-10H3/p+1.
What are the key properties of 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 1262.37 g/mol, XLogP of 12.47, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[3-[9-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]-6-oxononyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 157096924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).