1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

C₃₇H₅₆NO₃+ — CID 19743819

About 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (PubChem CID 19743819) has the molecular formula C₃₇H₅₆NO₃+ and a molecular weight of 562.86 g/mol. Its IUPAC name is 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
• PubChem CID: 19743819
• Molecular Formula: C₃₇H₅₆NO₃+
• Molecular Weight: 562.86 g/mol
• Exact Mass: 562.43
• IUPAC Name: 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
• SMILES: CCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OC
• InChI: InChI=1S/C37H56NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-40-31-36(39-2)32-41-30-34-25-23-33(24-26-34)29-38-27-19-21-35-20-16-17-22-37(35)38/h16-17,19-27,36H,3-15,18,28-32H2,1-2H3/q+1
• InChIKey: DVUVKOLWEBBBFZ-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 31.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?

The IUPAC name of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (CID 19743819) is 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.

What is the SMILES notation for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?

The canonical SMILES for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is CCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OC.

What is the InChIKey of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?

The InChIKey is DVUVKOLWEBBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-40-31-36(39-2)32-41-30-34-25-23-33(24-26-34)29-38-27-19-21-35-20-16-17-22-37(35)38/h16-17,19-27,36H,3-15,18,28-32H2,1-2H3/q+1.

What are the key properties of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?

1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium has a molecular weight of 562.86 g/mol, XLogP of 9.21, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is sourced from PubChem (CID 19743819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19743819 — identifiers, structure, computed properties (public domain)

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