benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide

C148H175Br2I5N16O6S4 — CID 157454454

About benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide

benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide (PubChem CID 157454454) has the molecular formula C148H175Br2I5N16O6S4 and a molecular weight of 3196.73 g/mol. Its IUPAC name is benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide.

Molecular Properties

• Compound Name: benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide
• PubChem CID: 157454454
• Molecular Formula: C148H175Br2I5N16O6S4
• Molecular Weight: 3196.73 g/mol
• Exact Mass: 3192.64
• IUPAC Name: benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide
• SMILES: CCCN(CCC[N+](C)(C)CCO)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCCN(CCC[N+](C)(C)Cc1ccccc1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.[Br-].[Br-].[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C41H48N4O2S.C40H46N4OS.C35H44N4O2S.C32H37N4OS.2BrH.5HI/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33;1-6-24-42(25-15-26-44(3,4)30-31-16-9-7-10-17-31)39-27-32(28-40-41(2)36-20-13-14-21-38(36)46-40)35-23-22-34(45-5)29-37(35)43(39)33-18-11-8-12-19-33;1-6-19-37(20-12-21-39(3,4)22-23-40)34-24-27(25-35-36(2)31-15-10-11-16-33(31)42-35)30-18-17-29(41-5)26-32(30)38(34)28-13-8-7-9-14-28;1-6-35(20-12-19-33(2)3)31-21-24(22-32-34(4)28-15-10-11-16-30(28)38-32)27-18-17-26(37-5)23-29(27)36(31)25-13-8-7-9-14-25;;;;;;;/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3;7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3;7-11,13-18,24-26,40H,6,12,19-23H2,1-5H3;7-11,13-18,21-23H,6,12,19-20H2,1-5H3;7*1H/q3*+2;+1;;;;;;;/p-7
• InChIKey: HNFCTERUGYTZJG-UHFFFAOYSA-G
• XLogP: 8.92
• TPSA: 111.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3196.73
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide?

The IUPAC name of benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide (CID 157454454) is benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide.

What is the SMILES notation for benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide?

The canonical SMILES for benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide is CCCN(CCC[N+](C)(C)CCO)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCCN(CCC[N+](C)(C)Cc1ccccc1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.CCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.[Br-].[Br-].[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide?

The InChIKey is HNFCTERUGYTZJG-UHFFFAOYSA-G. The full InChI is InChI=1S/C41H48N4O2S.C40H46N4OS.C35H44N4O2S.C32H37N4OS.2BrH.5HI/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33;1-6-24-42(25-15-26-44(3,4)30-31-16-9-7-10-17-31)39-27-32(28-40-41(2)36-20-13-14-21-38(36)46-40)35-23-22-34(45-5)29-37(35)43(39)33-18-11-8-12-19-33;1-6-19-37(20-12-21-39(3,4)22-23-40)34-24-27(25-35-36(2)31-15-10-11-16-33(31)42-35)30-18-17-29(41-5)26-32(30)38(34)28-13-8-7-9-14-28;1-6-35(20-12-19-33(2)3)31-21-24(22-32-34(4)28-15-10-11-16-30(28)38-32)27-18-17-26(37-5)23-29(27)36(31)25-13-8-7-9-14-25;;;;;;;/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3;7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3;7-11,13-18,24-26,40H,6,12,19-23H2,1-5H3;7-11,13-18,21-23H,6,12,19-20H2,1-5H3;7*1H/q3*+2;+1;;;;;;;/p-7.

What are the key properties of benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide?

benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide has a molecular weight of 3196.73 g/mol, XLogP of 8.92, 46 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;N'-ethyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine;2-hydroxyethyl-[3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium;3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium;dibromide;pentaiodide is sourced from PubChem (CID 157454454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).