2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium

C38H45F3N3O2+ — CID 153329860

About 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium

2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium (PubChem CID 153329860) has the molecular formula C38H45F3N3O2+ and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium.

Molecular Properties

• Compound Name: 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium
• PubChem CID: 153329860
• Molecular Formula: C38H45F3N3O2+
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.35
• IUPAC Name: 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium
• SMILES: C=C=CCC(CC1(c2cccc(N3Cc4c(cc([C@H](C)N5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1)/[N+](C)=C/C(=C=C)CCC
• InChI: InChI=1S/C38H45F3N3O2/c1-6-9-15-32(42(5)23-28(8-3)13-7-2)22-37(25-46-26-37)30-14-12-16-31(21-30)44-24-34-33(36(44)45)19-29(20-35(34)38(39,40)41)27(4)43-17-10-11-18-43/h9,12,14,16,19-21,23,27,32H,1,3,7,10-11,13,15,17-18,22,24-26H2,2,4-5H3/q+1/b42-23+/t27-,32?/m0/s1
• InChIKey: GLUJQFFFUDAENN-RLXFUFKESA-N
• XLogP: 8.01
• TPSA: 35.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium?

The IUPAC name of 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium (CID 153329860) is 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium.

What is the SMILES notation for 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium?

The canonical SMILES for 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium is C=C=CCC(CC1(c2cccc(N3Cc4c(cc([C@H](C)N5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1)/[N+](C)=C/C(=C=C)CCC.

What is the InChIKey of 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium?

The InChIKey is GLUJQFFFUDAENN-RLXFUFKESA-N. The full InChI is InChI=1S/C38H45F3N3O2/c1-6-9-15-32(42(5)23-28(8-3)13-7-2)22-37(25-46-26-37)30-14-12-16-31(21-30)44-24-34-33(36(44)45)19-29(20-35(34)38(39,40)41)27(4)43-17-10-11-18-43/h9,12,14,16,19-21,23,27,32H,1,3,7,10-11,13,15,17-18,22,24-26H2,2,4-5H3/q+1/b42-23+/t27-,32?/m0/s1.

What are the key properties of 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium?

2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium has a molecular weight of 632.79 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium is sourced from PubChem (CID 153329860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).