2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium

C25H33N2O4+ — CID 10322035

IUPAC2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium
SMILESCCCCOc1ccc(C(=O)/N=C/Cc2ccc(C(=O)OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N2O4/c1-5-6-18-30-23-13-11-21(12-14-23)24(28)26-16-15-20-7-9-22(10-8-20)25(29)31-19-17-27(2,3)4/h7-14,16H,5-6,15,17-19H2,1-4H3/q+1/b26-16+
InChIKeySMEYTFQLRPRVHK-WGOQTCKBSA-N
MW425.55 g/mol
LogP4.18
Rot. Bonds11

About 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium

2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium (PubChem CID 10322035) has the molecular formula C25H33N2O4+ and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium
PubChem CID10322035
Molecular FormulaC25H33N2O4+
Molecular Weight425.55 g/mol
Exact Mass425.24
IUPAC Name2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium
SMILESCCCCOc1ccc(C(=O)/N=C/Cc2ccc(C(=O)OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N2O4/c1-5-6-18-30-23-13-11-21(12-14-23)24(28)26-16-15-20-7-9-22(10-8-20)25(29)31-19-17-27(2,3)4/h7-14,16H,5-6,15,17-19H2,1-4H3/q+1/b26-16+
InChIKeySMEYTFQLRPRVHK-WGOQTCKBSA-N
XLogP4.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
propyl 4-butoxybenzoate
CID 43389566
butyl 4-(2-oxoethyl)benzoate
CID 89220146
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
2-methoxyethyl 4-decoxybenzoate
CID 54021370
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium (CID 10322035) is 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium is CCCCOc1ccc(C(=O)/N=C/Cc2ccc(C(=O)OCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium?
The InChIKey is SMEYTFQLRPRVHK-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H33N2O4/c1-5-6-18-30-23-13-11-21(12-14-23)24(28)26-16-15-20-7-9-22(10-8-20)25(29)31-19-17-27(2,3)4/h7-14,16H,5-6,15,17-19H2,1-4H3/q+1/b26-16+.
What are the key properties of 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium?
2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium has a molecular weight of 425.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10322035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).