2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride

C20H34ClNO3 — CID 11268752

IUPAC2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
SMILESCCCCCCCCOC[N+](C)(C)CCOC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H34NO3.ClH/c1-4-5-6-7-8-12-16-23-18-21(2,3)15-17-24-20(22)19-13-10-9-11-14-19;/h9-11,13-14H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyATSWUJAXKCTSRI-UHFFFAOYSA-M
MW371.95 g/mol
LogP1.26
Rot. Bonds13

About 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride

2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride (PubChem CID 11268752) has the molecular formula C20H34ClNO3 and a molecular weight of 371.95 g/mol. Its IUPAC name is 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride.

Molecular Properties

Compound Name2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
PubChem CID11268752
Molecular FormulaC20H34ClNO3
Molecular Weight371.95 g/mol
Exact Mass371.22
IUPAC Name2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
SMILESCCCCCCCCOC[N+](C)(C)CCOC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H34NO3.ClH/c1-4-5-6-7-8-12-16-23-18-21(2,3)15-17-24-20(22)19-13-10-9-11-14-19;/h9-11,13-14H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyATSWUJAXKCTSRI-UHFFFAOYSA-M
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.95
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride?
The IUPAC name of 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride (CID 11268752) is 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride.
What is the SMILES notation for 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride?
The canonical SMILES for 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride is CCCCCCCCOC[N+](C)(C)CCOC(=O)c1ccccc1.[Cl-].
What is the InChIKey of 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride?
The InChIKey is ATSWUJAXKCTSRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34NO3.ClH/c1-4-5-6-7-8-12-16-23-18-21(2,3)15-17-24-20(22)19-13-10-9-11-14-19;/h9-11,13-14H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride?
2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride has a molecular weight of 371.95 g/mol, XLogP of 1.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride is sourced from PubChem (CID 11268752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).