(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide

C30H27IN2S2 — CID 46868969

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide
SMILESCCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-]
InChIInChI=1S/C30H27N2S2.HI/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRQCAETQARAXTDI-UHFFFAOYSA-M
MW606.60 g/mol
LogP5.40
Rot. Bonds4

About (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide

(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide (PubChem CID 46868969) has the molecular formula C30H27IN2S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide
PubChem CID46868969
Molecular FormulaC30H27IN2S2
Molecular Weight606.60 g/mol
Exact Mass606.07
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide
SMILESCCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-]
InChIInChI=1S/C30H27N2S2.HI/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRQCAETQARAXTDI-UHFFFAOYSA-M
XLogP5.40
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 55.40
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)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide (CID 46868969) is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide is CCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The InChIKey is RQCAETQARAXTDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N2S2.HI/c1-4-31-25-16-14-21-10-6-8-12-23(21)29(25)33-27(31)18-20(3)19-28-32(5-2)26-17-15-22-11-7-9-13-24(22)30(26)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide has a molecular weight of 606.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzo[g][1,3]benzothiazole iodide is sourced from PubChem (CID 46868969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).