butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride

C29H48ClNO2 — CID 169424823

IUPACbutan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
SMILESCCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C11H14O2.C10H14.C8H20N.ClH/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-5-9(6-2,7-3)8-4;/h4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;5-8H2,1-4H3;1H/q;;+1;/p-1
InChIKeyUECRDAIEDARGGC-UHFFFAOYSA-M
MW478.16 g/mol
LogP4.99
Rot. Bonds9

About butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride

butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride (PubChem CID 169424823) has the molecular formula C29H48ClNO2 and a molecular weight of 478.16 g/mol. Its IUPAC name is butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
PubChem CID169424823
Molecular FormulaC29H48ClNO2
Molecular Weight478.16 g/mol
Exact Mass477.34
IUPAC Namebutan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
SMILESCCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C11H14O2.C10H14.C8H20N.ClH/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-5-9(6-2,7-3)8-4;/h4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;5-8H2,1-4H3;1H/q;;+1;/p-1
InChIKeyUECRDAIEDARGGC-UHFFFAOYSA-M
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.16
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride?
The IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride (CID 169424823) is butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride.
What is the SMILES notation for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride?
The canonical SMILES for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride is CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CC[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride?
The InChIKey is UECRDAIEDARGGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O2.C10H14.C8H20N.ClH/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-5-9(6-2,7-3)8-4;/h4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;5-8H2,1-4H3;1H/q;;+1;/p-1.
What are the key properties of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride?
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride has a molecular weight of 478.16 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride is sourced from PubChem (CID 169424823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).