(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium

C19H28NO+ — CID 46499959

IUPAC(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC(=O)C(C)(C)C
InChIInChI=1S/C19H28NO/c1-6-20(7-2,16-18(21)19(3,4)5)15-11-14-17-12-9-8-10-13-17/h8-10,12-13H,6-7,15-16H2,1-5H3/q+1
InChIKeyZZROHSCGNUTJJE-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.51
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium

(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium (PubChem CID 46499959) has the molecular formula C19H28NO+ and a molecular weight of 286.44 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium
PubChem CID46499959
Molecular FormulaC19H28NO+
Molecular Weight286.44 g/mol
Exact Mass286.22
IUPAC Name(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC(=O)C(C)(C)C
InChIInChI=1S/C19H28NO/c1-6-20(7-2,16-18(21)19(3,4)5)15-11-14-17-12-9-8-10-13-17/h8-10,12-13H,6-7,15-16H2,1-5H3/q+1
InChIKeyZZROHSCGNUTJJE-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium?
The IUPAC name of (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium (CID 46499959) is (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium is CC[N+](CC)(CC#Cc1ccccc1)CC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium?
The InChIKey is ZZROHSCGNUTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO/c1-6-20(7-2,16-18(21)19(3,4)5)15-11-14-17-12-9-8-10-13-17/h8-10,12-13H,6-7,15-16H2,1-5H3/q+1.
What are the key properties of (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium?
(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium has a molecular weight of 286.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium is sourced from PubChem (CID 46499959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).