6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate

C37H41N3O2S — CID 157430039

About 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate

6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate (PubChem CID 157430039) has the molecular formula C37H41N3O2S and a molecular weight of 591.82 g/mol. Its IUPAC name is 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate
• PubChem CID: 157430039
• Molecular Formula: C37H41N3O2S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.29
• IUPAC Name: 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate
• SMILES: CCN(CC)Cc1ccc(C(=Cc2cc[n+](C)c3ccccc23)C=C2Sc3ccccc3N2CCCCCC(=O)[O-])cc1
• InChI: InChI=1S/C37H41N3O2S/c1-4-39(5-2)27-28-18-20-29(21-19-28)31(25-30-22-24-38(3)33-14-9-8-13-32(30)33)26-36-40(23-12-6-7-17-37(41)42)34-15-10-11-16-35(34)43-36/h8-11,13-16,18-22,24-26H,4-7,12,17,23,27H2,1-3H3
• InChIKey: BQKNHGGANQUBLI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate?

The IUPAC name of 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate (CID 157430039) is 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate.

What is the SMILES notation for 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate?

The canonical SMILES for 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate is CCN(CC)Cc1ccc(C(=Cc2cc[n+](C)c3ccccc23)C=C2Sc3ccccc3N2CCCCCC(=O)[O-])cc1.

What is the InChIKey of 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate?

The InChIKey is BQKNHGGANQUBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O2S/c1-4-39(5-2)27-28-18-20-29(21-19-28)31(25-30-22-24-38(3)33-14-9-8-13-32(30)33)26-36-40(23-12-6-7-17-37(41)42)34-15-10-11-16-35(34)43-36/h8-11,13-16,18-22,24-26H,4-7,12,17,23,27H2,1-3H3.

What are the key properties of 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate?

6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate has a molecular weight of 591.82 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate is sourced from PubChem (CID 157430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).