(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide

C33H40Br3IN2 — CID 118731746

IUPAC(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide
SMILESCCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C33H40Br3N2.HI/c1-7-9-19-37-28-15-11-24(35)21-26(28)32(3,4)30(37)17-13-23(34)14-18-31-33(5,6)27-22-25(36)12-16-29(27)38(31)20-10-8-2;/h11-18,21-22H,7-10,19-20H2,1-6H3;1H/q+1;/p-1
InChIKeyLLDCJQQWMKMDPX-UHFFFAOYSA-M
MW831.31 g/mol
LogP7.71
Rot. Bonds9

About (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide

(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide (PubChem CID 118731746) has the molecular formula C33H40Br3IN2 and a molecular weight of 831.31 g/mol. Its IUPAC name is (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide.

Molecular Properties

Compound Name(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide
PubChem CID118731746
Molecular FormulaC33H40Br3IN2
Molecular Weight831.31 g/mol
Exact Mass827.98
IUPAC Name(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide
SMILESCCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C33H40Br3N2.HI/c1-7-9-19-37-28-15-11-24(35)21-26(28)32(3,4)30(37)17-13-23(34)14-18-31-33(5,6)27-22-25(36)12-16-29(27)38(31)20-10-8-2;/h11-18,21-22H,7-10,19-20H2,1-6H3;1H/q+1;/p-1
InChIKeyLLDCJQQWMKMDPX-UHFFFAOYSA-M
XLogP7.71
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.31
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide?
The IUPAC name of (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide (CID 118731746) is (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide.
What is the SMILES notation for (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide?
The canonical SMILES for (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide is CCCCN1/C(=C/C=C(Br)/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-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide?
The InChIKey is LLDCJQQWMKMDPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H40Br3N2.HI/c1-7-9-19-37-28-15-11-24(35)21-26(28)32(3,4)30(37)17-13-23(34)14-18-31-33(5,6)27-22-25(36)12-16-29(27)38(31)20-10-8-2;/h11-18,21-22H,7-10,19-20H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide?
(2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide has a molecular weight of 831.31 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-bromo-2-[(2Z,4E)-3-bromo-5-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-butyl-3,3-dimethylindole iodide is sourced from PubChem (CID 118731746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).