1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol

C37H42N3O2+ — CID 59274379

About 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol

1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 59274379) has the molecular formula C37H42N3O2+ and a molecular weight of 560.76 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol
• PubChem CID: 59274379
• Molecular Formula: C37H42N3O2+
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.33
• IUPAC Name: 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol
• SMILES: CCN(CC)c1ccc(C=Cc2cc[n+](CCCNCC(O)COc3cccc4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C37H42N3O2/c1-3-39(4-2)32-21-18-29(19-22-32)17-20-31-23-26-40(36-15-8-7-13-34(31)36)25-10-24-38-27-33(41)28-42-37-16-9-12-30-11-5-6-14-35(30)37/h5-9,11-23,26,33,38,41H,3-4,10,24-25,27-28H2,1-2H3/q+1
• InChIKey: UTBJFNJLLZARSD-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 48.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol?

The IUPAC name of 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol (CID 59274379) is 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol.

What is the SMILES notation for 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol?

The canonical SMILES for 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol is CCN(CC)c1ccc(C=Cc2cc[n+](CCCNCC(O)COc3cccc4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol?

The InChIKey is UTBJFNJLLZARSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N3O2/c1-3-39(4-2)32-21-18-29(19-22-32)17-20-31-23-26-40(36-15-8-7-13-34(31)36)25-10-24-38-27-33(41)28-42-37-16-9-12-30-11-5-6-14-35(30)37/h5-9,11-23,26,33,38,41H,3-4,10,24-25,27-28H2,1-2H3/q+1.

What are the key properties of 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol?

1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 560.76 g/mol, XLogP of 6.72, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 59274379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).