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

C35H33BrN2S2 — CID 118731733

IUPAC(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCc1ccccc1)=C1/Sc2ccccc2N1CCCc1ccccc1.[Br-]
InChIInChI=1S/C35H33N2S2.BrH/c1-3-14-28(15-4-1)18-12-26-36-30-20-7-9-22-32(30)38-34(36)24-11-25-35-37(31-21-8-10-23-33(31)39-35)27-13-19-29-16-5-2-6-17-29;/h1-11,14-17,20-25H,12-13,18-19,26-27H2;1H/q+1;/p-1
InChIKeyGUMDLGQUYWNAEK-UHFFFAOYSA-M
MW625.70 g/mol
LogP5.93
Rot. Bonds10

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

(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide (PubChem CID 118731733) has the molecular formula C35H33BrN2S2 and a molecular weight of 625.70 g/mol. Its IUPAC name is (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide.

Molecular Properties

Compound Name(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide
PubChem CID118731733
Molecular FormulaC35H33BrN2S2
Molecular Weight625.70 g/mol
Exact Mass624.13
IUPAC Name(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCc1ccccc1)=C1/Sc2ccccc2N1CCCc1ccccc1.[Br-]
InChIInChI=1S/C35H33N2S2.BrH/c1-3-14-28(15-4-1)18-12-26-36-30-20-7-9-22-32(30)38-34(36)24-11-25-35-37(31-21-8-10-23-33(31)39-35)27-13-19-29-16-5-2-6-17-29;/h1-11,14-17,20-25H,12-13,18-19,26-27H2;1H/q+1;/p-1
InChIKeyGUMDLGQUYWNAEK-UHFFFAOYSA-M
XLogP5.93
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide?
The IUPAC name of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide (CID 118731733) is (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide.
What is the SMILES notation for (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide?
The canonical SMILES for (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide is C(/C=C/c1sc2ccccc2[n+]1CCCc1ccccc1)=C1/Sc2ccccc2N1CCCc1ccccc1.[Br-].
What is the InChIKey of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide?
The InChIKey is GUMDLGQUYWNAEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33N2S2.BrH/c1-3-14-28(15-4-1)18-12-26-36-30-20-7-9-22-32(30)38-34(36)24-11-25-35-37(31-21-8-10-23-33(31)39-35)27-13-19-29-16-5-2-6-17-29;/h1-11,14-17,20-25H,12-13,18-19,26-27H2;1H/q+1;/p-1.
What are the key properties of (2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide?
(2Z)-3-(3-phenylpropyl)-2-[(E)-3-[3-(3-phenylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide has a molecular weight of 625.70 g/mol, XLogP of 5.93, 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)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole bromide is sourced from PubChem (CID 118731733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).