trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium

C31H33N3S2+2 — CID 87597251

About trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium

trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium (PubChem CID 87597251) has the molecular formula C31H33N3S2+2 and a molecular weight of 511.76 g/mol. Its IUPAC name is trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium
• PubChem CID: 87597251
• Molecular Formula: C31H33N3S2+2
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.21
• IUPAC Name: trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium
• SMILES: CN1/C(=C\C=C\c2cc(SCC[N+](C)(C)C)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C31H33N3S2/c1-32-28-18-10-11-19-29(28)36-30(32)20-12-13-24-23-31(35-22-21-34(2,3)4)33(25-14-6-5-7-15-25)27-17-9-8-16-26(24)27/h5-20,23H,21-22H2,1-4H3/q+2
• InChIKey: QGLQOPKPAZSXQA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium?

The IUPAC name of trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium (CID 87597251) is trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium.

What is the SMILES notation for trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium?

The canonical SMILES for trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium is CN1/C(=C\C=C\c2cc(SCC[N+](C)(C)C)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.

What is the InChIKey of trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium?

The InChIKey is QGLQOPKPAZSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3S2/c1-32-28-18-10-11-19-29(28)36-30(32)20-12-13-24-23-31(35-22-21-34(2,3)4)33(25-14-6-5-7-15-25)27-17-9-8-16-26(24)27/h5-20,23H,21-22H2,1-4H3/q+2.

What are the key properties of trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium?

trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium has a molecular weight of 511.76 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]azanium is sourced from PubChem (CID 87597251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).