5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide

C148H157BrI7N15O5S4 — CID 157274011

About 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide

5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide (PubChem CID 157274011) has the molecular formula C148H157BrI7N15O5S4 and a molecular weight of 3322.48 g/mol. Its IUPAC name is 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide
• PubChem CID: 157274011
• Molecular Formula: C148H157BrI7N15O5S4
• Molecular Weight: 3322.48 g/mol
• Exact Mass: 3319.39
• IUPAC Name: 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide
• SMILES: CCC(/C=C1\Oc2ccccc2N1CC)=C\c1oc2ccccc2[n+]1CC.CCC(/C=C1\Sc2ccccc2N1CC)=C\c1sc2ccccc2[n+]1CC.CCN1/C(=C/C=C/c2cc[n+](CC)c3ccccc23)Oc2ccccc21.CCN1/C(=C/c2cc[n+](CC)c3ccccc23)Sc2ccccc21.CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccccc21.CCN1/C(=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21.Cc1cccc(/C=C/Nc2ccc(Br)cn2)[n+]1CCC(C)C.[I-].[I-].[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C23H25N2O2.C23H23N2O.C23H25N2S2.2C21H21N2S.C19H19N2O2.C18H22BrN3.7HI/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;1-14(2)10-12-22-15(3)5-4-6-17(22)9-11-20-18-8-7-16(19)13-21-18;;;;;;;/h7-16H,4-6H2,1-3H3;5-17H,3-4H2,1-2H3;7-16H,4-6H2,1-3H3;2*5-15H,3-4H2,1-2H3;5-13H,3-4H2,1-2H3;4-9,11,13-14H,10,12H2,1-3H3;7*1H/q6*+1;;;;;;;;/p-6
• InChIKey: PWDNUKRBRNDJIN-UHFFFAOYSA-H
• XLogP: 14.40
• TPSA: 125.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3322.48
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide?

The IUPAC name of 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide (CID 157274011) is 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide.

What is the SMILES notation for 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide?

The canonical SMILES for 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide is CCC(/C=C1\Oc2ccccc2N1CC)=C\c1oc2ccccc2[n+]1CC.CCC(/C=C1\Sc2ccccc2N1CC)=C\c1sc2ccccc2[n+]1CC.CCN1/C(=C/C=C/c2cc[n+](CC)c3ccccc23)Oc2ccccc21.CCN1/C(=C/c2cc[n+](CC)c3ccccc23)Sc2ccccc21.CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccccc21.CCN1/C(=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21.Cc1cccc(/C=C/Nc2ccc(Br)cn2)[n+]1CCC(C)C.[I-].[I-].[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide?

The InChIKey is PWDNUKRBRNDJIN-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H25N2O2.C23H23N2O.C23H25N2S2.2C21H21N2S.C19H19N2O2.C18H22BrN3.7HI/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;1-14(2)10-12-22-15(3)5-4-6-17(22)9-11-20-18-8-7-16(19)13-21-18;;;;;;;/h7-16H,4-6H2,1-3H3;5-17H,3-4H2,1-2H3;7-16H,4-6H2,1-3H3;2*5-15H,3-4H2,1-2H3;5-13H,3-4H2,1-2H3;4-9,11,13-14H,10,12H2,1-3H3;7*1H/q6*+1;;;;;;;;/p-6.

What are the key properties of 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide?

5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide has a molecular weight of 3322.48 g/mol, XLogP of 14.40, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-2-[6-methyl-1-(3-methylbutyl)pyridin-1-ium-2-yl]ethenyl]pyridin-2-amine;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole;heptaiodide is sourced from PubChem (CID 157274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).