[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate

C40H60NO4+ — CID 19743804

IUPAC[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccccc1C[n+]1cccc2ccccc21)OCC(C)C
InChIInChI=1S/C40H60NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-43-32-37(44-31-34(2)3)33-45-40(42)38-26-19-17-24-36(38)30-41-28-22-25-35-23-18-20-27-39(35)41/h17-20,22-28,34,37H,4-16,21,29-33H2,1-3H3/q+1
InChIKeyCLCVXXORXRMLDM-UHFFFAOYSA-N
MW618.92 g/mol
LogP9.87
Rot. Bonds25

About [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate

[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate (PubChem CID 19743804) has the molecular formula C40H60NO4+ and a molecular weight of 618.92 g/mol. Its IUPAC name is [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate
PubChem CID19743804
Molecular FormulaC40H60NO4+
Molecular Weight618.92 g/mol
Exact Mass618.45
IUPAC Name[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1ccccc1C[n+]1cccc2ccccc21)OCC(C)C
InChIInChI=1S/C40H60NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-43-32-37(44-31-34(2)3)33-45-40(42)38-26-19-17-24-36(38)30-41-28-22-25-35-23-18-20-27-39(35)41/h17-20,22-28,34,37H,4-16,21,29-33H2,1-3H3/q+1
InChIKeyCLCVXXORXRMLDM-UHFFFAOYSA-N
XLogP9.87
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743831
1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743819
2-hexoxyethyl 2-propylbenzoate
CID 140608686
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate?
The IUPAC name of [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate (CID 19743804) is [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate.
What is the SMILES notation for [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate?
The canonical SMILES for [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate is CCCCCCCCCCCCCCCCOCC(COC(=O)c1ccccc1C[n+]1cccc2ccccc21)OCC(C)C.
What is the InChIKey of [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate?
The InChIKey is CLCVXXORXRMLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-43-32-37(44-31-34(2)3)33-45-40(42)38-26-19-17-24-36(38)30-41-28-22-25-35-23-18-20-27-39(35)41/h17-20,22-28,34,37H,4-16,21,29-33H2,1-3H3/q+1.
What are the key properties of [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate?
[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate has a molecular weight of 618.92 g/mol, XLogP of 9.87, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate is sourced from PubChem (CID 19743804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).