7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine

C29H28N3OS+ — CID 59482932

About 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine

7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine (PubChem CID 59482932) has the molecular formula C29H28N3OS+ and a molecular weight of 466.63 g/mol. Its IUPAC name is 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine.

Molecular Properties

• Compound Name: 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine
• PubChem CID: 59482932
• Molecular Formula: C29H28N3OS+
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.19
• IUPAC Name: 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine
• SMILES: COc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(C)C)[n+](-c3ccccc3)c2c1
• InChI: InChI=1S/C29H28N3OS/c1-30(2)27-17-21(18-28-31-16-8-10-20-9-7-13-26(34-28)29(20)31)24-15-14-23(33-3)19-25(24)32(27)22-11-5-4-6-12-22/h4-7,9,11-15,17-19H,8,10,16H2,1-3H3/q+1
• InChIKey: OEFDKIPNXZWPBS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?

The IUPAC name of 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine (CID 59482932) is 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine.

What is the SMILES notation for 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?

The canonical SMILES for 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine is COc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(C)C)[n+](-c3ccccc3)c2c1.

What is the InChIKey of 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?

The InChIKey is OEFDKIPNXZWPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3OS/c1-30(2)27-17-21(18-28-31-16-8-10-20-9-7-13-26(34-28)29(20)31)24-15-14-23(33-3)19-25(24)32(27)22-11-5-4-6-12-22/h4-7,9,11-15,17-19H,8,10,16H2,1-3H3/q+1.

What are the key properties of 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine?

7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine has a molecular weight of 466.63 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N,N-dimethyl-1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine is sourced from PubChem (CID 59482932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).