(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide

C31H39Br2IN2 — CID 118731728

IUPAC(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide
SMILESCCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C31H39Br2N2.HI/c1-7-9-18-34-26-16-14-22(32)20-24(26)30(3,4)28(34)12-11-13-29-31(5,6)25-21-23(33)15-17-27(25)35(29)19-10-8-2;/h11-17,20-21H,7-10,18-19H2,1-6H3;1H/q+1;/p-1
InChIKeySLYATJDORNEOFS-UHFFFAOYSA-M
MW726.38 g/mol
LogP6.43
Rot. Bonds8

About (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide

(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide (PubChem CID 118731728) has the molecular formula C31H39Br2IN2 and a molecular weight of 726.38 g/mol. Its IUPAC name is (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide.

Molecular Properties

Compound Name(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide
PubChem CID118731728
Molecular FormulaC31H39Br2IN2
Molecular Weight726.38 g/mol
Exact Mass724.05
IUPAC Name(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide
SMILESCCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C31H39Br2N2.HI/c1-7-9-18-34-26-16-14-22(32)20-24(26)30(3,4)28(34)12-11-13-29-31(5,6)25-21-23(33)15-17-27(25)35(29)19-10-8-2;/h11-17,20-21H,7-10,18-19H2,1-6H3;1H/q+1;/p-1
InChIKeySLYATJDORNEOFS-UHFFFAOYSA-M
XLogP6.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.38
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide 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 (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide?
The IUPAC name of (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide (CID 118731728) is (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide.
What is the SMILES notation for (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide?
The canonical SMILES for (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide is CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-].
What is the InChIKey of (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide?
The InChIKey is SLYATJDORNEOFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39Br2N2.HI/c1-7-9-18-34-26-16-14-22(32)20-24(26)30(3,4)28(34)12-11-13-29-31(5,6)25-21-23(33)15-17-27(25)35(29)19-10-8-2;/h11-17,20-21H,7-10,18-19H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide?
(2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide has a molecular weight of 726.38 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-bromo-2-[(E)-3-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butyl-3,3-dimethylindole iodide is sourced from PubChem (CID 118731728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).