(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide

C43H37IN2S2 — CID 118731742

IUPAC(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
SMILESC(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIInChI=1S/C43H37N2S2.HI/c1-3-14-32(15-4-1)18-12-30-44-38-28-26-34-20-7-9-22-36(34)42(38)46-40(44)24-11-25-41-45(31-13-19-33-16-5-2-6-17-33)39-29-27-35-21-8-10-23-37(35)43(39)47-41;/h1-11,14-17,20-29H,12-13,18-19,30-31H2;1H/q+1;/p-1
InChIKeyRUWWPKPJOAZBIT-UHFFFAOYSA-M
MW772.82 g/mol
LogP8.23
Rot. Bonds10

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

(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (PubChem CID 118731742) has the molecular formula C43H37IN2S2 and a molecular weight of 772.82 g/mol. Its IUPAC name is (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
PubChem CID118731742
Molecular FormulaC43H37IN2S2
Molecular Weight772.82 g/mol
Exact Mass772.14
IUPAC Name(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
SMILESC(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIInChI=1S/C43H37N2S2.HI/c1-3-14-32(15-4-1)18-12-30-44-38-28-26-34-20-7-9-22-36(34)42(38)46-40(44)24-11-25-41-45(31-13-19-33-16-5-2-6-17-33)39-29-27-35-21-8-10-23-37(35)43(39)47-41;/h1-11,14-17,20-29H,12-13,18-19,30-31H2;1H/q+1;/p-1
InChIKeyRUWWPKPJOAZBIT-UHFFFAOYSA-M
XLogP8.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 58.23
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-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The IUPAC name of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (CID 118731742) is (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide.
What is the SMILES notation for (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The canonical SMILES for (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is C(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-].
What is the InChIKey of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The InChIKey is RUWWPKPJOAZBIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H37N2S2.HI/c1-3-14-32(15-4-1)18-12-30-44-38-28-26-34-20-7-9-22-36(34)42(38)46-40(44)24-11-25-41-45(31-13-19-33-16-5-2-6-17-33)39-29-27-35-21-8-10-23-37(35)43(39)47-41;/h1-11,14-17,20-29H,12-13,18-19,30-31H2;1H/q+1;/p-1.
What are the key properties of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide has a molecular weight of 772.82 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is sourced from PubChem (CID 118731742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).