5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium

C36H56N2O4+2 — CID 155725208

About 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium

5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium (PubChem CID 155725208) has the molecular formula C36H56N2O4+2 and a molecular weight of 580.85 g/mol. Its IUPAC name is 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium.

Molecular Properties

• Compound Name: 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium
• PubChem CID: 155725208
• Molecular Formula: C36H56N2O4+2
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.42
• IUPAC Name: 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium
• SMILES: CC(C)=CCc1c(OCCCCC[N+](C)(C)C)ccc(C(=O)/C=C/c2ccc(OCCCCC[N+](C)(C)C)cc2)c1O
• InChI: InChI=1S/C36H55N2O4/c1-29(2)15-21-33-35(42-28-14-10-12-26-38(6,7)8)24-22-32(36(33)40)34(39)23-18-30-16-19-31(20-17-30)41-27-13-9-11-25-37(3,4)5/h15-20,22-24H,9-14,21,25-28H2,1-8H3/q+1/p+1/b23-18+
• InChIKey: IJPMHQICEXYUSN-PTGBLXJZSA-O
• XLogP: 7.31
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium?

The IUPAC name of 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium (CID 155725208) is 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium.

What is the SMILES notation for 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium?

The canonical SMILES for 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium is CC(C)=CCc1c(OCCCCC[N+](C)(C)C)ccc(C(=O)/C=C/c2ccc(OCCCCC[N+](C)(C)C)cc2)c1O.

What is the InChIKey of 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium?

The InChIKey is IJPMHQICEXYUSN-PTGBLXJZSA-O. The full InChI is InChI=1S/C36H55N2O4/c1-29(2)15-21-33-35(42-28-14-10-12-26-38(6,7)8)24-22-32(36(33)40)34(39)23-18-30-16-19-31(20-17-30)41-27-13-9-11-25-37(3,4)5/h15-20,22-24H,9-14,21,25-28H2,1-8H3/q+1/p+1/b23-18+.

What are the key properties of 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium?

5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium has a molecular weight of 580.85 g/mol, XLogP of 7.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium is sourced from PubChem (CID 155725208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).