4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium

C20H36NO+ — CID 2250093

IUPAC4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H35NO/c1-7-21(8-2)14-9-10-15-22-20-18(16(3)4)12-11-13-19(20)17(5)6/h11-13,16-17H,7-10,14-15H2,1-6H3/p+1
InChIKeyYCVCNSPSWJEPSQ-UHFFFAOYSA-O
MW306.51 g/mol
LogP4.02
Rot. Bonds10

About 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium

4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium (PubChem CID 2250093) has the molecular formula C20H36NO+ and a molecular weight of 306.51 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium
PubChem CID2250093
Molecular FormulaC20H36NO+
Molecular Weight306.51 g/mol
Exact Mass306.28
IUPAC Name4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium
SMILESCC[NH+](CC)CCCCOc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H35NO/c1-7-21(8-2)14-9-10-15-22-20-18(16(3)4)12-11-13-19(20)17(5)6/h11-13,16-17H,7-10,14-15H2,1-6H3/p+1
InChIKeyYCVCNSPSWJEPSQ-UHFFFAOYSA-O
XLogP4.02
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium (CID 2250093) is 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium is CC[NH+](CC)CCCCOc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium?
The InChIKey is YCVCNSPSWJEPSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H35NO/c1-7-21(8-2)14-9-10-15-22-20-18(16(3)4)12-11-13-19(20)17(5)6/h11-13,16-17H,7-10,14-15H2,1-6H3/p+1.
What are the key properties of 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium?
4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium has a molecular weight of 306.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium is sourced from PubChem (CID 2250093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).