(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium

C16H28N+ — CID 87935383

IUPAC(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium
SMILESCCc1ccc(C[N+](C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C16H28N/c1-7-15-8-10-16(11-9-15)12-17(6,13(2)3)14(4)5/h8-11,13-14H,7,12H2,1-6H3/q+1
InChIKeyTYOQPNNKMCZCJD-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.01
Rot. Bonds5

About (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium

(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium (PubChem CID 87935383) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium
PubChem CID87935383
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium
SMILESCCc1ccc(C[N+](C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C16H28N/c1-7-15-8-10-16(11-9-15)12-17(6,13(2)3)14(4)5/h8-11,13-14H,7,12H2,1-6H3/q+1
InChIKeyTYOQPNNKMCZCJD-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium?
The IUPAC name of (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium (CID 87935383) is (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium?
The canonical SMILES for (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium is CCc1ccc(C[N+](C)(C(C)C)C(C)C)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium?
The InChIKey is TYOQPNNKMCZCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N/c1-7-15-8-10-16(11-9-15)12-17(6,13(2)3)14(4)5/h8-11,13-14H,7,12H2,1-6H3/q+1.
What are the key properties of (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium?
(4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium has a molecular weight of 234.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 87935383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).