diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride

C18H30ClNO3 — CID 30179

IUPACdiethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
SMILESCCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C18H29NO3.ClH/c1-4-7-8-14-21-17-11-9-16(10-12-17)18(20)22-15-13-19(5-2)6-3;/h9-12H,4-8,13-15H2,1-3H3;1H
InChIKeySYGBDNSDXWYOMX-UHFFFAOYSA-N
MW343.89 g/mol
LogP-0.66
Rot. Bonds11

About diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride

diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride (PubChem CID 30179) has the molecular formula C18H30ClNO3 and a molecular weight of 343.89 g/mol. Its IUPAC name is diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
PubChem CID30179
Molecular FormulaC18H30ClNO3
Molecular Weight343.89 g/mol
Exact Mass343.19
IUPAC Namediethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
SMILESCCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C18H29NO3.ClH/c1-4-7-8-14-21-17-11-9-16(10-12-17)18(20)22-15-13-19(5-2)6-3;/h9-12H,4-8,13-15H2,1-3H3;1H
InChIKeySYGBDNSDXWYOMX-UHFFFAOYSA-N
XLogP-0.66
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.89
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-butoxybenzoate
CID 43389566
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride?
The IUPAC name of diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride (CID 30179) is diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride is CCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1.[Cl-].
What is the InChIKey of diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride?
The InChIKey is SYGBDNSDXWYOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.ClH/c1-4-7-8-14-21-17-11-9-16(10-12-17)18(20)22-15-13-19(5-2)6-3;/h9-12H,4-8,13-15H2,1-3H3;1H.
What are the key properties of diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride?
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride has a molecular weight of 343.89 g/mol, XLogP of -0.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride is sourced from PubChem (CID 30179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).