2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride

C21H30ClNO — CID 29129

IUPAC2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride
SMILESCc1cccc(C)c1C(OCC[NH+](C)C)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c1-15-9-7-10-16(2)19(15)21(23-14-13-22(5)6)20-17(3)11-8-12-18(20)4;/h7-12,21H,13-14H2,1-6H3;1H
InChIKeyCNLSIIKAVMAJNX-UHFFFAOYSA-N
MW347.93 g/mol
LogP0.17
Rot. Bonds6

About 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride

2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride (PubChem CID 29129) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride
PubChem CID29129
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride
SMILESCc1cccc(C)c1C(OCC[NH+](C)C)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c1-15-9-7-10-16(2)19(15)21(23-14-13-22(5)6)20-17(3)11-8-12-18(20)4;/h7-12,21H,13-14H2,1-6H3;1H
InChIKeyCNLSIIKAVMAJNX-UHFFFAOYSA-N
XLogP0.17
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride?
The IUPAC name of 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride (CID 29129) is 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride?
The canonical SMILES for 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride is Cc1cccc(C)c1C(OCC[NH+](C)C)c1c(C)cccc1C.[Cl-].
What is the InChIKey of 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride?
The InChIKey is CNLSIIKAVMAJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.ClH/c1-15-9-7-10-16(2)19(15)21(23-14-13-22(5)6)20-17(3)11-8-12-18(20)4;/h7-12,21H,13-14H2,1-6H3;1H.
What are the key properties of 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride?
2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride has a molecular weight of 347.93 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium chloride is sourced from PubChem (CID 29129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).