diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium

C31H36N6S+2 — CID 148901948

About diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium

diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium (PubChem CID 148901948) has the molecular formula C31H36N6S+2 and a molecular weight of 524.74 g/mol. Its IUPAC name is diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium.

Molecular Properties

• Compound Name: diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
• PubChem CID: 148901948
• Molecular Formula: C31H36N6S+2
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.27
• IUPAC Name: diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
• SMILES: CCC[N+](CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)=C(N)N
• InChI: InChI=1S/C31H34N6S/c1-3-19-36(31(32)33)20-11-18-34-29-21-23(22-30-35(2)27-16-9-10-17-28(27)38-30)25-14-7-8-15-26(25)37(29)24-12-5-4-6-13-24/h4-10,12-17,21-22H,3,11,18-20H2,1-2H3,(H3,32,33)/p+2
• InChIKey: PGYUPFPLRNXXBK-UHFFFAOYSA-P
• XLogP: 5.15
• TPSA: 74.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium?

The IUPAC name of diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium (CID 148901948) is diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium.

What is the SMILES notation for diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium?

The canonical SMILES for diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium is CCC[N+](CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)=C(N)N.

What is the InChIKey of diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium?

The InChIKey is PGYUPFPLRNXXBK-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H34N6S/c1-3-19-36(31(32)33)20-11-18-34-29-21-23(22-30-35(2)27-16-9-10-17-28(27)38-30)25-14-7-8-15-26(25)37(29)24-12-5-4-6-13-24/h4-10,12-17,21-22H,3,11,18-20H2,1-2H3,(H3,32,33)/p+2.

What are the key properties of diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium?

diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium has a molecular weight of 524.74 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium is sourced from PubChem (CID 148901948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).