[(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium

C37H40N4O2+2 — CID 170133299

About [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium

[(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium (PubChem CID 170133299) has the molecular formula C37H40N4O2+2 and a molecular weight of 572.75 g/mol. Its IUPAC name is [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium.

Molecular Properties

• Compound Name: [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium
• PubChem CID: 170133299
• Molecular Formula: C37H40N4O2+2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.31
• IUPAC Name: [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium
• SMILES: C=[N+](/C=C\N(C)C)CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCn4cc[n+](C)c4)cc3)cc2)cc1
• InChI: InChI=1S/C37H40N4O2/c1-38(2)25-26-39(3)23-5-29-42-36-19-15-34(16-20-36)13-11-32-7-9-33(10-8-32)12-14-35-17-21-37(22-18-35)43-30-6-24-41-28-27-40(4)31-41/h7-10,15-22,25-28,31H,3,5-6,23-24,29-30H2,1-2,4H3/q+2/b26-25-
• InChIKey: YOGHFYSXMGOSNV-QPLCGJKRSA-N
• XLogP: 5.10
• TPSA: 33.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium?

The IUPAC name of [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium (CID 170133299) is [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium.

What is the SMILES notation for [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium?

The canonical SMILES for [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium is C=[N+](/C=C\N(C)C)CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCn4cc[n+](C)c4)cc3)cc2)cc1.

What is the InChIKey of [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium?

The InChIKey is YOGHFYSXMGOSNV-QPLCGJKRSA-N. The full InChI is InChI=1S/C37H40N4O2/c1-38(2)25-26-39(3)23-5-29-42-36-19-15-34(16-20-36)13-11-32-7-9-33(10-8-32)12-14-35-17-21-37(22-18-35)43-30-6-24-41-28-27-40(4)31-41/h7-10,15-22,25-28,31H,3,5-6,23-24,29-30H2,1-2,4H3/q+2/b26-25-.

What are the key properties of [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium?

[(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium has a molecular weight of 572.75 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-(dimethylamino)ethenyl]-methylidene-[3-[4-[2-[4-[2-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl]azanium is sourced from PubChem (CID 170133299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).