3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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

C37H52Br6N4 — CID 71454265

IUPAC3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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(Br)=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/C37H52Br3N4.3BrH/c1-36(2)30-25-28(39)13-17-32(30)41(21-11-23-43(5,6)7)34(36)19-15-27(38)16-20-35-37(3,4)31-26-29(40)14-18-33(31)42(35)22-12-24-44(8,9)10;;;/h13-20,25-26H,11-12,21-24H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyXOEUNFUOCOFUKH-UHFFFAOYSA-K
MW1032.27 g/mol
LogP0.31
Rot. Bonds11

About 3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 71454265) has the molecular formula C37H52Br6N4 and a molecular weight of 1032.27 g/mol. Its IUPAC name is 3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 CID71454265
Molecular FormulaC37H52Br6N4
Molecular Weight1032.27 g/mol
Exact Mass1025.93
IUPAC Name3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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(Br)=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/C37H52Br3N4.3BrH/c1-36(2)30-25-28(39)13-17-32(30)41(21-11-23-43(5,6)7)34(36)19-15-27(38)16-20-35-37(3,4)31-26-29(40)14-18-33(31)42(35)22-12-24-44(8,9)10;;;/h13-20,25-26H,11-12,21-24H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyXOEUNFUOCOFUKH-UHFFFAOYSA-K
XLogP0.31
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001032.27
LogP ≤ 50.31
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-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 71454265) is 3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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(Br)=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-[(2Z,4E)-3-bromo-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 XOEUNFUOCOFUKH-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H52Br3N4.3BrH/c1-36(2)30-25-28(39)13-17-32(30)41(21-11-23-43(5,6)7)34(36)19-15-27(38)16-20-35-37(3,4)31-26-29(40)14-18-33(31)42(35)22-12-24-44(8,9)10;;;/h13-20,25-26H,11-12,21-24H2,1-10H3;3*1H/q+3;;;/p-3.
What are the key properties of 3-[(2E)-5-bromo-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 1032.27 g/mol, XLogP of 0.31, 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-[(2Z,4E)-3-bromo-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 71454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).