1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride

C27H42ClNO2 — CID 88613914

IUPAC1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride
SMILESCCOC(C)[N+](C)(C)C(Oc1ccccc1)(c1ccccc1)C(C)(C)CC(C)(C)C.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-10-29-22(2)28(8,9)27(23-17-13-11-14-18-23,26(6,7)21-25(3,4)5)30-24-19-15-12-16-20-24;/h11-20,22H,10,21H2,1-9H3;1H/q+1;/p-1
InChIKeyIRNFBTDOSOMNHY-UHFFFAOYSA-M
MW448.09 g/mol
LogP3.84
Rot. Bonds9

About 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride

1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride (PubChem CID 88613914) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride.

Molecular Properties

Compound Name1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride
PubChem CID88613914
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Name1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride
SMILESCCOC(C)[N+](C)(C)C(Oc1ccccc1)(c1ccccc1)C(C)(C)CC(C)(C)C.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-10-29-22(2)28(8,9)27(23-17-13-11-14-18-23,26(6,7)21-25(3,4)5)30-24-19-15-12-16-20-24;/h11-20,22H,10,21H2,1-9H3;1H/q+1;/p-1
InChIKeyIRNFBTDOSOMNHY-UHFFFAOYSA-M
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride?
The IUPAC name of 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride (CID 88613914) is 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride.
What is the SMILES notation for 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride?
The canonical SMILES for 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride is CCOC(C)[N+](C)(C)C(Oc1ccccc1)(c1ccccc1)C(C)(C)CC(C)(C)C.[Cl-].
What is the InChIKey of 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride?
The InChIKey is IRNFBTDOSOMNHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.ClH/c1-10-29-22(2)28(8,9)27(23-17-13-11-14-18-23,26(6,7)21-25(3,4)5)30-24-19-15-12-16-20-24;/h11-20,22H,10,21H2,1-9H3;1H/q+1;/p-1.
What are the key properties of 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride?
1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride has a molecular weight of 448.09 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl-dimethyl-(2,2,4,4-tetramethyl-1-phenoxy-1-phenylpentyl)azanium chloride is sourced from PubChem (CID 88613914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).