(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide

C25H27Br2IN2S2 — CID 118731737

IUPAC(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide
SMILESCCCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CCCC)Sc2cc(Br)ccc21.[I-]
InChIInChI=1S/C25H27Br2N2S2.HI/c1-3-5-14-28-20-12-10-18(26)16-22(20)30-24(28)8-7-9-25-29(15-6-4-2)21-13-11-19(27)17-23(21)31-25;/h7-13,16-17H,3-6,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyKYKMLRFOVANWFW-UHFFFAOYSA-M
MW706.35 g/mol
LogP5.78
Rot. Bonds8

About (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide

(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide (PubChem CID 118731737) has the molecular formula C25H27Br2IN2S2 and a molecular weight of 706.35 g/mol. Its IUPAC name is (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide
PubChem CID118731737
Molecular FormulaC25H27Br2IN2S2
Molecular Weight706.35 g/mol
Exact Mass703.90
IUPAC Name(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide
SMILESCCCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CCCC)Sc2cc(Br)ccc21.[I-]
InChIInChI=1S/C25H27Br2N2S2.HI/c1-3-5-14-28-20-12-10-18(26)16-22(20)30-24(28)8-7-9-25-29(15-6-4-2)21-13-11-19(27)17-23(21)31-25;/h7-13,16-17H,3-6,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyKYKMLRFOVANWFW-UHFFFAOYSA-M
XLogP5.78
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide (CID 118731737) is (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide is CCCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CCCC)Sc2cc(Br)ccc21.[I-].
What is the InChIKey of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide?
The InChIKey is KYKMLRFOVANWFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27Br2N2S2.HI/c1-3-5-14-28-20-12-10-18(26)16-22(20)30-24(28)8-7-9-25-29(15-6-4-2)21-13-11-19(27)17-23(21)31-25;/h7-13,16-17H,3-6,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide?
(2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide has a molecular weight of 706.35 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-bromo-2-[(E)-3-(6-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-butyl-1,3-benzothiazole iodide is sourced from PubChem (CID 118731737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).