3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide

C45H59Br3N4 — CID 72945128

IUPAC3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-]
InChIInChI=1S/C45H59N4.3BrH/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10;;;/h11-17,20-29H,18-19,30-33H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyXNRNUUFCFBICLE-UHFFFAOYSA-K
MW895.71 g/mol
LogP0.37
Rot. Bonds11

About 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide

3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide (PubChem CID 72945128) has the molecular formula C45H59Br3N4 and a molecular weight of 895.71 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
PubChem CID72945128
Molecular FormulaC45H59Br3N4
Molecular Weight895.71 g/mol
Exact Mass892.23
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-]
InChIInChI=1S/C45H59N4.3BrH/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10;;;/h11-17,20-29H,18-19,30-33H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyXNRNUUFCFBICLE-UHFFFAOYSA-K
XLogP0.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500895.71
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide with MolForge

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Related Compounds

Indocyanine Green
CID 5282412
sodium 4-[(2E)-2-{(2Z,4Z,6Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl]butane-1-sulfonate
CID 5284572
Foxgreen
CID 11967809
Cypate
CID 10963571
Indocyanine Green (~90%)
CID 19190
4-[(2Z)-2-[(2E,4E,6Z)-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 145948239
1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide
CID 16213202
3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benzo[e]indol-2-ylidene)-propenyl]-1,1-dimethyl-1H-benzo[e]indolium iodide
CID 66572093
1H-Benz[e]indolium, 2-[7-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,1,3-trimethyl-, perchlorate (1:1)
CID 168086
indocyanine green acid form
CID 135564886
(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide
CID 70686225
(2E)-2-[(E)-3-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole bromide
CID 118731732

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide (CID 72945128) is 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide is CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-].
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide?
The InChIKey is XNRNUUFCFBICLE-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H59N4.3BrH/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10;;;/h11-17,20-29H,18-19,30-33H2,1-10H3;3*1H/q+3;;;/p-3.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide?
3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide has a molecular weight of 895.71 g/mol, XLogP of 0.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide is sourced from PubChem (CID 72945128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).