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

C37H53Br5N4 — CID 71454263

IUPAC3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21.[Br-].[Br-].[Br-]
InChIInChI=1S/C37H53Br2N4.3BrH/c1-36(2)30-26-28(38)18-20-32(30)40(22-14-24-42(5,6)7)34(36)16-12-11-13-17-35-37(3,4)31-27-29(39)19-21-33(31)41(35)23-15-25-43(8,9)10;;;/h11-13,16-21,26-27H,14-15,22-25H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyRDFVNRBKCYVKOR-UHFFFAOYSA-K
MW953.38 g/mol
LogP-0.41
Rot. Bonds11

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

3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide (PubChem CID 71454263) has the molecular formula C37H53Br5N4 and a molecular weight of 953.38 g/mol. Its IUPAC name is 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide.

Molecular Properties

Compound Name3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide
PubChem CID71454263
Molecular FormulaC37H53Br5N4
Molecular Weight953.38 g/mol
Exact Mass948.02
IUPAC Name3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21.[Br-].[Br-].[Br-]
InChIInChI=1S/C37H53Br2N4.3BrH/c1-36(2)30-26-28(38)18-20-32(30)40(22-14-24-42(5,6)7)34(36)16-12-11-13-17-35-37(3,4)31-27-29(39)19-21-33(31)41(35)23-15-25-43(8,9)10;;;/h11-13,16-21,26-27H,14-15,22-25H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyRDFVNRBKCYVKOR-UHFFFAOYSA-K
XLogP-0.41
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500953.38
LogP ≤ 5-0.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide?
The IUPAC name of 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide (CID 71454263) is 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide.
What is the SMILES notation for 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide?
The canonical SMILES for 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide is CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21.[Br-].[Br-].[Br-].
What is the InChIKey of 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide?
The InChIKey is RDFVNRBKCYVKOR-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H53Br2N4.3BrH/c1-36(2)30-26-28(38)18-20-32(30)40(22-14-24-42(5,6)7)34(36)16-12-11-13-17-35-37(3,4)31-27-29(39)19-21-33(31)41(35)23-15-25-43(8,9)10;;;/h11-13,16-21,26-27H,14-15,22-25H2,1-10H3;3*1H/q+3;;;/p-3.
What are the key properties of 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide?
3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide has a molecular weight of 953.38 g/mol, XLogP of -0.41, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-5-bromo-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium tribromide is sourced from PubChem (CID 71454263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).