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

C45H58Br4N4 — CID 72948090

IUPAC3-[(2E)-2-[(2Z,4E)-3-bromo-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(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-]
InChIInChI=1S/C45H58BrN4.3BrH/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10;;;/h11-14,17-28H,15-16,29-32H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyZLTXEHCVHWPOPS-UHFFFAOYSA-K
MW974.60 g/mol
LogP1.09
Rot. Bonds11

About 3-[(2E)-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 72948090) has the molecular formula C45H58Br4N4 and a molecular weight of 974.60 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 CID72948090
Molecular FormulaC45H58Br4N4
Molecular Weight974.60 g/mol
Exact Mass970.14
IUPAC Name3-[(2E)-2-[(2Z,4E)-3-bromo-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(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-]
InChIInChI=1S/C45H58BrN4.3BrH/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10;;;/h11-14,17-28H,15-16,29-32H2,1-10H3;3*1H/q+3;;;/p-3
InChIKeyZLTXEHCVHWPOPS-UHFFFAOYSA-K
XLogP1.09
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500974.60
LogP ≤ 51.09
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-[(2Z,4E)-3-bromo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 72948090) is 3-[(2E)-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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(Br)=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-[(2Z,4E)-3-bromo-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 ZLTXEHCVHWPOPS-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H58BrN4.3BrH/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10;;;/h11-14,17-28H,15-16,29-32H2,1-10H3;3*1H/q+3;;;/p-3.
What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-bromo-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-[(2Z,4E)-3-bromo-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 974.60 g/mol, XLogP of 1.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2Z,4E)-3-bromo-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 72948090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).