N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine

C33H36N2S — CID 122628125

About N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine

N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine (PubChem CID 122628125) has the molecular formula C33H36N2S and a molecular weight of 492.73 g/mol. Its IUPAC name is N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine
• PubChem CID: 122628125
• Molecular Formula: C33H36N2S
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.26
• IUPAC Name: N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine
• SMILES: C=C(/C=C(/C=C1\C=CN(C)c2ccccc21)c1ccc(CN(CC)CC)cc1)Sc1ccccc1C
• InChI: InChI=1S/C33H36N2S/c1-6-35(7-2)24-27-16-18-28(19-17-27)30(22-26(4)36-33-15-11-8-12-25(33)3)23-29-20-21-34(5)32-14-10-9-13-31(29)32/h8-23H,4,6-7,24H2,1-3,5H3/b29-23+,30-22-
• InChIKey: PCMSUQADZYQUNX-WJCPSKLFSA-N
• XLogP: 8.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine?

The IUPAC name of N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine (CID 122628125) is N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine.

What is the SMILES notation for N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine?

The canonical SMILES for N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine is C=C(/C=C(/C=C1\C=CN(C)c2ccccc21)c1ccc(CN(CC)CC)cc1)Sc1ccccc1C.

What is the InChIKey of N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine?

The InChIKey is PCMSUQADZYQUNX-WJCPSKLFSA-N. The full InChI is InChI=1S/C33H36N2S/c1-6-35(7-2)24-27-16-18-28(19-17-27)30(22-26(4)36-33-15-11-8-12-25(33)3)23-29-20-21-34(5)32-14-10-9-13-31(29)32/h8-23H,4,6-7,24H2,1-3,5H3/b29-23+,30-22-.

What are the key properties of N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine?

N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine has a molecular weight of 492.73 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 122628125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).