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

C65H89BrN3O13PS+2 — CID 157096925

IUPAC2-[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
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+2
InChIKeyAFHWAOMKBYUVNI-UHFFFAOYSA-P
MW1263.38 g/mol
LogP12.81
Rot. Bonds34

About 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

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 (PubChem CID 157096925) has the molecular formula C65H89BrN3O13PS+2 and a molecular weight of 1263.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157096925
Molecular FormulaC65H89BrN3O13PS+2
Molecular Weight1263.38 g/mol
Exact Mass1261.50
IUPAC Name2-[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
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+2
InChIKeyAFHWAOMKBYUVNI-UHFFFAOYSA-P
XLogP12.81
TPSA195.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.38
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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Related Compounds

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
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
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
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-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
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-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-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 58122269
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
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 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?
The InChIKey is AFHWAOMKBYUVNI-UHFFFAOYSA-P. 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+2.
What are the key properties of 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?
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 has a molecular weight of 1263.38 g/mol, XLogP of 12.81, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157096925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).