N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole

C186H165N13O7S6+6 — CID 159392151

About N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole

N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole (PubChem CID 159392151) has the molecular formula C186H165N13O7S6+6 and a molecular weight of 2886.85 g/mol. Its IUPAC name is N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
• PubChem CID: 159392151
• Molecular Formula: C186H165N13O7S6+6
• Molecular Weight: 2886.85 g/mol
• Exact Mass: 2884.12
• IUPAC Name: N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
• SMILES: CCN(CC)Cc1ccc(C(=Cc2cc[n+](C)c3ccccc23)C=C2Sc3ccccc3N2C)cc1.CN1C(=CC(=Cc2cc[n+](C)c3ccccc23)c2ccccc2)Sc2ccccc21.COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(C)N(c3ccccc3)c3ccccc32)cc1.COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(c3ccccc3)N(C)c3ccccc32)cc1.COC(=O)c1ccc(C(=Cc2ccc3ccccc3[n+]2C)C=C2Sc3ccccc3N2C)cc1.COc1cccc(C(=Cc2ccc3ccccc3[n+]2C)C=C2Sc3ccccc3N2C)c1
• InChI: InChI=1S/2C35H29N2O2S.C32H34N3S.C29H25N2O2S.C28H25N2OS.C27H23N2S/c1-36-30-14-8-7-13-29(30)28(22-32(36)25-11-5-4-6-12-25)21-27(24-17-19-26(20-18-24)35(38)39-3)23-34-37(2)31-15-9-10-16-33(31)40-34;1-24-21-28(30-13-7-8-14-31(30)37(24)29-11-5-4-6-12-29)22-27(25-17-19-26(20-18-25)35(38)39-3)23-34-36(2)32-15-9-10-16-33(32)40-34;1-5-35(6-2)23-24-15-17-25(18-16-24)27(22-32-34(4)30-13-9-10-14-31(30)36-32)21-26-19-20-33(3)29-12-8-7-11-28(26)29;1-30-24(17-16-21-8-4-5-9-25(21)30)18-23(20-12-14-22(15-13-20)29(32)33-3)19-28-31(2)26-10-6-7-11-27(26)34-28;1-29-23(16-15-20-9-4-5-12-25(20)29)17-22(21-10-8-11-24(18-21)31-3)19-28-30(2)26-13-6-7-14-27(26)32-28;1-28-17-16-21(23-12-6-7-13-24(23)28)18-22(20-10-4-3-5-11-20)19-27-29(2)25-14-8-9-15-26(25)30-27/h2*4-23H,1-3H3;7-22H,5-6,23H2,1-4H3;4-19H,1-3H3;4-19H,1-3H3;3-19H,1-2H3/q6*+1
• InChIKey: LMGHKJPRBGKBNF-UHFFFAOYSA-N
• XLogP: 41.61
• TPSA: 134.09 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2886.85
LogP ≤ 5	41.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The IUPAC name of N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole (CID 159392151) is N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole.

What is the SMILES notation for N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The canonical SMILES for N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole is CCN(CC)Cc1ccc(C(=Cc2cc[n+](C)c3ccccc23)C=C2Sc3ccccc3N2C)cc1.CN1C(=CC(=Cc2cc[n+](C)c3ccccc23)c2ccccc2)Sc2ccccc21.COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(C)N(c3ccccc3)c3ccccc32)cc1.COC(=O)c1ccc(C(=C\c2sc3ccccc3[n+]2C)/C=C2\C=C(c3ccccc3)N(C)c3ccccc32)cc1.COC(=O)c1ccc(C(=Cc2ccc3ccccc3[n+]2C)C=C2Sc3ccccc3N2C)cc1.COc1cccc(C(=Cc2ccc3ccccc3[n+]2C)C=C2Sc3ccccc3N2C)c1.

What is the InChIKey of N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The InChIKey is LMGHKJPRBGKBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H29N2O2S.C32H34N3S.C29H25N2O2S.C28H25N2OS.C27H23N2S/c1-36-30-14-8-7-13-29(30)28(22-32(36)25-11-5-4-6-12-25)21-27(24-17-19-26(20-18-24)35(38)39-3)23-34-37(2)31-15-9-10-16-33(31)40-34;1-24-21-28(30-13-7-8-14-31(30)37(24)29-11-5-4-6-12-29)22-27(25-17-19-26(20-18-25)35(38)39-3)23-34-36(2)32-15-9-10-16-33(32)40-34;1-5-35(6-2)23-24-15-17-25(18-16-24)27(22-32-34(4)30-13-9-10-14-31(30)36-32)21-26-19-20-33(3)29-12-8-7-11-28(26)29;1-30-24(17-16-21-8-4-5-9-25(21)30)18-23(20-12-14-22(15-13-20)29(32)33-3)19-28-31(2)26-10-6-7-11-27(26)34-28;1-29-23(16-15-20-9-4-5-12-25(20)29)17-22(21-10-8-11-24(18-21)31-3)19-28-30(2)26-13-6-7-14-27(26)32-28;1-28-17-16-21(23-12-6-7-13-24(23)28)18-22(20-10-4-3-5-11-20)19-27-29(2)25-14-8-9-15-26(25)30-27/h2*4-23H,1-3H3;7-22H,5-6,23H2,1-4H3;4-19H,1-3H3;4-19H,1-3H3;3-19H,1-2H3/q6*+1.

What are the key properties of N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole has a molecular weight of 2886.85 g/mol, XLogP of 41.61, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-4-yl)prop-1-en-2-yl]phenyl]methyl]ethanamine;2-[2-(3-methoxyphenyl)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(1-methyl-2-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate;methyl 4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(1-methylquinolin-1-ium-2-yl)prop-1-en-2-yl]benzoate;3-methyl-2-[3-(1-methylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 159392151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).