N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide

C37H36IN3S — CID 140668947

About N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide

N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide (PubChem CID 140668947) has the molecular formula C37H36IN3S and a molecular weight of 681.69 g/mol. Its IUPAC name is N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide
• PubChem CID: 140668947
• Molecular Formula: C37H36IN3S
• Molecular Weight: 681.69 g/mol
• Exact Mass: 681.17
• IUPAC Name: N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide
• SMILES: CCN(CC)Cc1ccc(-c2cc(/C=C/C=C3/Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)cc1.[I-]
• InChI: InChI=1S/C37H36N3S.HI/c1-4-39(5-2)27-28-22-24-29(25-23-28)35-26-30(14-13-21-37-38(3)34-19-11-12-20-36(34)41-37)32-17-9-10-18-33(32)40(35)31-15-7-6-8-16-31;/h6-26H,4-5,27H2,1-3H3;1H/q+1;/p-1
• InChIKey: HKOAFMHSMNCAQP-UHFFFAOYSA-M
• XLogP: 5.73
• TPSA: 10.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide?

The IUPAC name of N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide (CID 140668947) is N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide.

What is the SMILES notation for N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide?

The canonical SMILES for N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide is CCN(CC)Cc1ccc(-c2cc(/C=C/C=C3/Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)cc1.[I-].

What is the InChIKey of N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide?

The InChIKey is HKOAFMHSMNCAQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H36N3S.HI/c1-4-39(5-2)27-28-22-24-29(25-23-28)35-26-30(14-13-21-37-38(3)34-19-11-12-20-36(34)41-37)32-17-9-10-18-33(32)40(35)31-15-7-6-8-16-31;/h6-26H,4-5,27H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide?

N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide has a molecular weight of 681.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide is sourced from PubChem (CID 140668947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).