[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium

C49H54N6S2+4 — CID 91258830

About [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium

[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium (PubChem CID 91258830) has the molecular formula C49H54N6S2+4 and a molecular weight of 791.15 g/mol. Its IUPAC name is [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
• PubChem CID: 91258830
• Molecular Formula: C49H54N6S2+4
• Molecular Weight: 791.15 g/mol
• Exact Mass: 790.38
• IUPAC Name: [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
• SMILES: CN1C(=Cc2cc[n+](CCC(CCCC(CC[n+]3ccc(C=C4Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C49H54N6S2/c1-50(2)38(28-32-54-30-26-36(40-18-7-9-20-42(40)54)34-48-52(5)44-22-11-13-24-46(44)56-48)16-15-17-39(51(3)4)29-33-55-31-27-37(41-19-8-10-21-43(41)55)35-49-53(6)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,34-35H,15-17,28-29,32-33H2,1-6H3/q+4
• InChIKey: CLZLMOAIMPTJOT-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 20.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.15
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?

The IUPAC name of [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium (CID 91258830) is [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium.

What is the SMILES notation for [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?

The canonical SMILES for [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium is CN1C(=Cc2cc[n+](CCC(CCCC(CC[n+]3ccc(C=C4Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21.

What is the InChIKey of [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?

The InChIKey is CLZLMOAIMPTJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N6S2/c1-50(2)38(28-32-54-30-26-36(40-18-7-9-20-42(40)54)34-48-52(5)44-22-11-13-24-46(44)56-48)16-15-17-39(51(3)4)29-33-55-31-27-37(41-19-8-10-21-43(41)55)35-49-53(6)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,34-35H,15-17,28-29,32-33H2,1-6H3/q+4.

What are the key properties of [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?

[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium has a molecular weight of 791.15 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium is sourced from PubChem (CID 91258830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).