benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride

C27H42ClNO2 — CID 87246655

IUPACbenzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
SMILESCC(C)CC(C)(C)Cc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-23(2)20-27(3,4)21-24-12-14-26(15-13-24)30-19-18-29-17-16-28(5,6)22-25-10-8-7-9-11-25;/h7-15,23H,16-22H2,1-6H3;1H/q+1;/p-1
InChIKeyJDJWSBXGOLLAAH-UHFFFAOYSA-M
MW448.09 g/mol
LogP2.98
Rot. Bonds13

About benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride

benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride (PubChem CID 87246655) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
PubChem CID87246655
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Namebenzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
SMILESCC(C)CC(C)(C)Cc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-23(2)20-27(3,4)21-24-12-14-26(15-13-24)30-19-18-29-17-16-28(5,6)22-25-10-8-7-9-11-25;/h7-15,23H,16-22H2,1-6H3;1H/q+1;/p-1
InChIKeyJDJWSBXGOLLAAH-UHFFFAOYSA-M
XLogP2.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride (CID 87246655) is benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride is CC(C)CC(C)(C)Cc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride?
The InChIKey is JDJWSBXGOLLAAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.ClH/c1-23(2)20-27(3,4)21-24-12-14-26(15-13-24)30-19-18-29-17-16-28(5,6)22-25-10-8-7-9-11-25;/h7-15,23H,16-22H2,1-6H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride?
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride has a molecular weight of 448.09 g/mol, XLogP of 2.98, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 87246655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).